butane-1,2-diol;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;5-methyladamantane-1,3-diol;7-methyladamantane-1,3,5-triol;3-methyladamantan-1-ol;2-(methylamino)ethanol;(5R)-5-methylbicyclo[2.2.1]heptan-2-ol;(8R)-8-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl (2S)-2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl (2S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4S)-4-methyl-6-oxabicyclo[3.2.1]octan-7-one;(2S)-2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.2.02,6]undecan-3-one;(3S)-3-methyloxolan-2-one;(4R)-4-methyloxolan-2-one;(5R)-5-methyloxolan-2-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(9R)-9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol;(8R)-8-methyltricyclo[5.2.1.02,6]decan-4-ol;(8R)-8-methyltricyclo[5.2.2.02,6]undecan-4-ol;propan-1-ol;(3S)-3,4,4-trimethyloxolan-2-one

C275H431NO66 — CID 159552161

About butane-1,2-diol;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;5-methyladamantane-1,3-diol;7-methyladamantane-1,3,5-triol;3-methyladamantan-1-ol;2-(methylamino)ethanol;(5R)-5-methylbicyclo[2.2.1]heptan-2-ol;(8R)-8-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl (2S)-2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl (2S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4S)-4-methyl-6-oxabicyclo[3.2.1]octan-7-one;(2S)-2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.2.02,6]undecan-3-one;(3S)-3-methyloxolan-2-one;(4R)-4-methyloxolan-2-one;(5R)-5-methyloxolan-2-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(9R)-9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol;(8R)-8-methyltricyclo[5.2.1.02,6]decan-4-ol;(8R)-8-methyltricyclo[5.2.2.02,6]undecan-4-ol;propan-1-ol;(3S)-3,4,4-trimethyloxolan-2-one

butane-1,2-diol;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;5-methyladamantane-1,3-diol;7-methyladamantane-1,3,5-triol;3-methyladamantan-1-ol;2-(methylamino)ethanol;(5R)-5-methylbicyclo[2.2.1]heptan-2-ol;(8R)-8-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl (2S)-2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl (2S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4S)-4-methyl-6-oxabicyclo[3.2.1]octan-7-one;(2S)-2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.2.02,6]undecan-3-one;(3S)-3-methyloxolan-2-one;(4R)-4-methyloxolan-2-one;(5R)-5-methyloxolan-2-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(9R)-9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol;(8R)-8-methyltricyclo[5.2.1.02,6]decan-4-ol;(8R)-8-methyltricyclo[5.2.2.02,6]undecan-4-ol;propan-1-ol;(3S)-3,4,4-trimethyloxolan-2-one (PubChem CID 159552161) has the molecular formula C275H431NO66 and a molecular weight of 4807.41 g/mol. Its IUPAC name is butane-1,2-diol;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;5-methyladamantane-1,3-diol;7-methyladamantane-1,3,5-triol;3-methyladamantan-1-ol;2-(methylamino)ethanol;(5R)-5-methylbicyclo[2.2.1]heptan-2-ol;(8R)-8-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl (2S)-2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl (2S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4S)-4-methyl-6-oxabicyclo[3.2.1]octan-7-one;(2S)-2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.2.02,6]undecan-3-one;(3S)-3-methyloxolan-2-one;(4R)-4-methyloxolan-2-one;(5R)-5-methyloxolan-2-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(9R)-9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol;(8R)-8-methyltricyclo[5.2.1.02,6]decan-4-ol;(8R)-8-methyltricyclo[5.2.2.02,6]undecan-4-ol;propan-1-ol;(3S)-3,4,4-trimethyloxolan-2-one.

Molecular Properties

• Compound Name: butane-1,2-diol;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;5-methyladamantane-1,3-diol;7-methyladamantane-1,3,5-triol;3-methyladamantan-1-ol;2-(methylamino)ethanol;(5R)-5-methylbicyclo[2.2.1]heptan-2-ol;(8R)-8-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl (2S)-2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl (2S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4S)-4-methyl-6-oxabicyclo[3.2.1]octan-7-one;(2S)-2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.2.02,6]undecan-3-one;(3S)-3-methyloxolan-2-one;(4R)-4-methyloxolan-2-one;(5R)-5-methyloxolan-2-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(9R)-9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol;(8R)-8-methyltricyclo[5.2.1.02,6]decan-4-ol;(8R)-8-methyltricyclo[5.2.2.02,6]undecan-4-ol;propan-1-ol;(3S)-3,4,4-trimethyloxolan-2-one
• PubChem CID: 159552161
• Molecular Formula: C275H431NO66
• Molecular Weight: 4807.41 g/mol
• Exact Mass: 4804.04
• IUPAC Name: butane-1,2-diol;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;5-methyladamantane-1,3-diol;7-methyladamantane-1,3,5-triol;3-methyladamantan-1-ol;2-(methylamino)ethanol;(5R)-5-methylbicyclo[2.2.1]heptan-2-ol;(8R)-8-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl (2S)-2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl (2S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4S)-4-methyl-6-oxabicyclo[3.2.1]octan-7-one;(2S)-2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.2.02,6]undecan-3-one;(3S)-3-methyloxolan-2-one;(4R)-4-methyloxolan-2-one;(5R)-5-methyloxolan-2-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(9R)-9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol;(8R)-8-methyltricyclo[5.2.1.02,6]decan-4-ol;(8R)-8-methyltricyclo[5.2.2.02,6]undecan-4-ol;propan-1-ol;(3S)-3,4,4-trimethyloxolan-2-one
• SMILES: CC1(C)CCC(=O)O1.CC1(C)CCOC(=O)C1.CC12CC3(O)CC(O)(C1)CC(O)(C2)C3.CC12CC3CC(C1)CC(O)(C3)C2.CC12CC3CC(O)(C1)CC(O)(C3)C2.CCC(O)CO.CCC1CC2CC1C(O)C2O.CCC1CC2CC1CC2O.CCC1COC(=O)O1.CCCO.CNCCO.COC(=O)C1C2C(=O)OC3C2CC1[C@@H]3C.COC(=O)C1C2C(=O)OC3C2OC1[C@@H]3C.C[C@@H]1C(=O)OCC1(C)C.C[C@@H]1CC2CC1C1C3CC(O)C(C3)C21.C[C@@H]1CC2CC1C1CC(O)CC21.C[C@@H]1CC2CC1C1COC(=O)C21.C[C@@H]1CC2CC1CC21CCOC1=O.C[C@@H]1CC2CC1CC21COC(=O)C1.C[C@@H]1CC2CC1CC2O.C[C@@H]1CC2CCC1C1CC(O)CC21.C[C@@H]1CC2CCC1C1COC(=O)C21.C[C@@H]1CC2CCC1CC21COC(=O)C1.C[C@@H]1CC2OC1C1COC(=O)C21.C[C@@H]1CC2OC1CC21COC(=O)C1.C[C@@H]1CCC(=O)O1.C[C@H]1C2CC3C(=O)OC1C3C2.C[C@H]1C2CC3C(=O)OC1C3O2.C[C@H]1C2CCC3C(C2)C(=O)OC31.C[C@H]1CCC2CC1OC2=O.C[C@H]1CCOC1=O.C[C@H]1COC(=O)C1
• InChI: InChI=1S/C13H20O.C12H18O2.C12H20O.C11H14O4.C11H18O3.C11H18O2.3C11H16O2.2C11H18O.C10H12O5.C10H14O3.2C10H14O2.C9H12O3.C9H12O2.C9H16O2.C9H16O.C8H10O3.C8H12O2.C8H14O.2C7H12O2.C6H10O2.C5H8O3.3C5H8O2.C4H10O2.C3H9NO.C3H8O/c1-6-2-7-3-9(6)12-8-4-10(13(7)12)11(14)5-8;1-8-4-10-3-2-9(8)5-12(10)6-11(13)14-7-12;1-7-4-8-2-3-10(7)12-6-9(13)5-11(8)12;1-4-5-3-6-8(7(5)10(12)14-2)11(13)15-9(4)6;1-8-2-9(12)5-10(13,3-8)7-11(14,4-8)6-9;1-9-2-8-3-10(12,5-9)7-11(13,4-8)6-9;1-7-2-9-3-8(7)4-11(9)5-10(12)13-6-11;1-7-4-9-5-8(7)6-11(9)2-3-13-10(11)12;1-6-4-7-2-3-8(6)9-5-13-11(12)10(7)9;1-10-3-8-2-9(4-10)6-11(12,5-8)7-10;1-6-2-7-3-9(6)11-5-8(12)4-10(7)11;1-3-6-4(9(11)13-2)5-8(14-6)7(3)15-10(5)12;1-6-2-8-10(3-7(6)13-8)4-9(11)12-5-10;1-5-2-6-3-7(5)8-4-12-10(11)9(6)8;1-5-6-2-3-7-8(4-6)10(11)12-9(5)7;1-4-2-6-7-5(8(4)12-6)3-11-9(7)10;1-4-5-2-6-7(3-5)9(10)11-8(4)6;1-2-5-3-6-4-7(5)9(11)8(6)10;1-2-6-3-8-4-7(6)5-9(8)10;1-3-5-2-4-7(10-5)6(3)11-8(4)9;1-5-2-3-6-4-7(5)10-8(6)9;1-5-2-7-3-6(5)4-8(7)9;1-5-6(8)9-4-7(5,2)3;1-7(2)3-4-9-6(8)5-7;1-6(2)4-3-5(7)8-6;1-2-4-3-7-5(6)8-4;1-4-2-5(6)7-3-4;1-4-2-3-7-5(4)6;1-4-2-3-5(6)7-4;1-2-4(6)3-5;1-4-2-3-5;1-2-3-4/h6-14H,2-5H2,1H3;8-10H,2-7H2,1H3;7-13H,2-6H2,1H3;4-9H,3H2,1-2H3;12-14H,2-7H2,1H3;8,12-13H,2-7H2,1H3;2*7-9H,2-6H2,1H3;6-10H,2-5H2,1H3;8-9,12H,2-7H2,1H3;6-12H,2-5H2,1H3;3-8H,1-2H3;6-8H,2-5H2,1H3;2*5-9H,2-4H2,1H3;4-8H,2-3H2,1H3;4-8H,2-3H2,1H3;5-11H,2-4H2,1H3;6-10H,2-5H2,1H3;3-7H,2H2,1H3;5-7H,2-4H2,1H3;5-9H,2-4H2,1H3;5H,4H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;4H,2-3H2,1H3;3*4H,2-3H2,1H3;4-6H,2-3H2,1H3;4-5H,2-3H2,1H3;4H,2-3H2,1H3/t6-,7?,8?,9?,10?,11?,12?,13?;8-,9?,10?,12?;7-,8?,9?,10?,11?,12?;4-,5?,6?,7?,8?,9?;;;2*7-,8?,9?,11?;6-,7?,8?,9?,10?;;6-,7?,8?,9?,10?,11?;3-,4?,5?,6?,7?,8?;6-,7?,8?,10?;2*5-,6?,7?,8?,9?;2*4-,5?,6?,7?,8?;;;3-,4?,5?,6?,7?;5-,6?,7?;5-,6?,7?,8?;5-;;;;3*4-;;;/m1110..111.1011010..0011...101.../s1
• InChIKey: MFNKQJOLNMPSBO-JRCWAZNWSA-N
• XLogP: 37.07
• TPSA: 980.69 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 67
• Rotatable Bonds: 10
• Heavy Atoms: 342
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4807.41
LogP ≤ 5	37.07
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	67

Frequently Asked Questions

What is the IUPAC name of butane-1,2-diol;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;5-methyladamantane-1,3-diol;7-methyladamantane-1,3,5-triol;3-methyladamantan-1-ol;2-(methylamino)ethanol;(5R)-5-methylbicyclo[2.2.1]heptan-2-ol;(8R)-8-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl (2S)-2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl (2S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4S)-4-methyl-6-oxabicyclo[3.2.1]octan-7-one;(2S)-2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.2.02,6]undecan-3-one;(3S)-3-methyloxolan-2-one;(4R)-4-methyloxolan-2-one;(5R)-5-methyloxolan-2-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(9R)-9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol;(8R)-8-methyltricyclo[5.2.1.02,6]decan-4-ol;(8R)-8-methyltricyclo[5.2.2.02,6]undecan-4-ol;propan-1-ol;(3S)-3,4,4-trimethyloxolan-2-one?

The IUPAC name of butane-1,2-diol;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;5-methyladamantane-1,3-diol;7-methyladamantane-1,3,5-triol;3-methyladamantan-1-ol;2-(methylamino)ethanol;(5R)-5-methylbicyclo[2.2.1]heptan-2-ol;(8R)-8-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl (2S)-2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl (2S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4S)-4-methyl-6-oxabicyclo[3.2.1]octan-7-one;(2S)-2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.2.02,6]undecan-3-one;(3S)-3-methyloxolan-2-one;(4R)-4-methyloxolan-2-one;(5R)-5-methyloxolan-2-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(9R)-9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol;(8R)-8-methyltricyclo[5.2.1.02,6]decan-4-ol;(8R)-8-methyltricyclo[5.2.2.02,6]undecan-4-ol;propan-1-ol;(3S)-3,4,4-trimethyloxolan-2-one (CID 159552161) is butane-1,2-diol;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;5-methyladamantane-1,3-diol;7-methyladamantane-1,3,5-triol;3-methyladamantan-1-ol;2-(methylamino)ethanol;(5R)-5-methylbicyclo[2.2.1]heptan-2-ol;(8R)-8-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl (2S)-2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl (2S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4S)-4-methyl-6-oxabicyclo[3.2.1]octan-7-one;(2S)-2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.2.02,6]undecan-3-one;(3S)-3-methyloxolan-2-one;(4R)-4-methyloxolan-2-one;(5R)-5-methyloxolan-2-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(9R)-9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol;(8R)-8-methyltricyclo[5.2.1.02,6]decan-4-ol;(8R)-8-methyltricyclo[5.2.2.02,6]undecan-4-ol;propan-1-ol;(3S)-3,4,4-trimethyloxolan-2-one.

What is the SMILES notation for butane-1,2-diol;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;5-methyladamantane-1,3-diol;7-methyladamantane-1,3,5-triol;3-methyladamantan-1-ol;2-(methylamino)ethanol;(5R)-5-methylbicyclo[2.2.1]heptan-2-ol;(8R)-8-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl (2S)-2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl (2S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4S)-4-methyl-6-oxabicyclo[3.2.1]octan-7-one;(2S)-2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.2.02,6]undecan-3-one;(3S)-3-methyloxolan-2-one;(4R)-4-methyloxolan-2-one;(5R)-5-methyloxolan-2-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(9R)-9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol;(8R)-8-methyltricyclo[5.2.1.02,6]decan-4-ol;(8R)-8-methyltricyclo[5.2.2.02,6]undecan-4-ol;propan-1-ol;(3S)-3,4,4-trimethyloxolan-2-one?

The canonical SMILES for butane-1,2-diol;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;5-methyladamantane-1,3-diol;7-methyladamantane-1,3,5-triol;3-methyladamantan-1-ol;2-(methylamino)ethanol;(5R)-5-methylbicyclo[2.2.1]heptan-2-ol;(8R)-8-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl (2S)-2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl (2S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4S)-4-methyl-6-oxabicyclo[3.2.1]octan-7-one;(2S)-2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.2.02,6]undecan-3-one;(3S)-3-methyloxolan-2-one;(4R)-4-methyloxolan-2-one;(5R)-5-methyloxolan-2-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(9R)-9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol;(8R)-8-methyltricyclo[5.2.1.02,6]decan-4-ol;(8R)-8-methyltricyclo[5.2.2.02,6]undecan-4-ol;propan-1-ol;(3S)-3,4,4-trimethyloxolan-2-one is CC1(C)CCC(=O)O1.CC1(C)CCOC(=O)C1.CC12CC3(O)CC(O)(C1)CC(O)(C2)C3.CC12CC3CC(C1)CC(O)(C3)C2.CC12CC3CC(O)(C1)CC(O)(C3)C2.CCC(O)CO.CCC1CC2CC1C(O)C2O.CCC1CC2CC1CC2O.CCC1COC(=O)O1.CCCO.CNCCO.COC(=O)C1C2C(=O)OC3C2CC1[C@@H]3C.COC(=O)C1C2C(=O)OC3C2OC1[C@@H]3C.C[C@@H]1C(=O)OCC1(C)C.C[C@@H]1CC2CC1C1C3CC(O)C(C3)C21.C[C@@H]1CC2CC1C1CC(O)CC21.C[C@@H]1CC2CC1C1COC(=O)C21.C[C@@H]1CC2CC1CC21CCOC1=O.C[C@@H]1CC2CC1CC21COC(=O)C1.C[C@@H]1CC2CC1CC2O.C[C@@H]1CC2CCC1C1CC(O)CC21.C[C@@H]1CC2CCC1C1COC(=O)C21.C[C@@H]1CC2CCC1CC21COC(=O)C1.C[C@@H]1CC2OC1C1COC(=O)C21.C[C@@H]1CC2OC1CC21COC(=O)C1.C[C@@H]1CCC(=O)O1.C[C@H]1C2CC3C(=O)OC1C3C2.C[C@H]1C2CC3C(=O)OC1C3O2.C[C@H]1C2CCC3C(C2)C(=O)OC31.C[C@H]1CCC2CC1OC2=O.C[C@H]1CCOC1=O.C[C@H]1COC(=O)C1.

What is the InChIKey of butane-1,2-diol;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;5-methyladamantane-1,3-diol;7-methyladamantane-1,3,5-triol;3-methyladamantan-1-ol;2-(methylamino)ethanol;(5R)-5-methylbicyclo[2.2.1]heptan-2-ol;(8R)-8-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl (2S)-2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl (2S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4S)-4-methyl-6-oxabicyclo[3.2.1]octan-7-one;(2S)-2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.2.02,6]undecan-3-one;(3S)-3-methyloxolan-2-one;(4R)-4-methyloxolan-2-one;(5R)-5-methyloxolan-2-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(9R)-9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol;(8R)-8-methyltricyclo[5.2.1.02,6]decan-4-ol;(8R)-8-methyltricyclo[5.2.2.02,6]undecan-4-ol;propan-1-ol;(3S)-3,4,4-trimethyloxolan-2-one?

The InChIKey is MFNKQJOLNMPSBO-JRCWAZNWSA-N. The full InChI is InChI=1S/C13H20O.C12H18O2.C12H20O.C11H14O4.C11H18O3.C11H18O2.3C11H16O2.2C11H18O.C10H12O5.C10H14O3.2C10H14O2.C9H12O3.C9H12O2.C9H16O2.C9H16O.C8H10O3.C8H12O2.C8H14O.2C7H12O2.C6H10O2.C5H8O3.3C5H8O2.C4H10O2.C3H9NO.C3H8O/c1-6-2-7-3-9(6)12-8-4-10(13(7)12)11(14)5-8;1-8-4-10-3-2-9(8)5-12(10)6-11(13)14-7-12;1-7-4-8-2-3-10(7)12-6-9(13)5-11(8)12;1-4-5-3-6-8(7(5)10(12)14-2)11(13)15-9(4)6;1-8-2-9(12)5-10(13,3-8)7-11(14,4-8)6-9;1-9-2-8-3-10(12,5-9)7-11(13,4-8)6-9;1-7-2-9-3-8(7)4-11(9)5-10(12)13-6-11;1-7-4-9-5-8(7)6-11(9)2-3-13-10(11)12;1-6-4-7-2-3-8(6)9-5-13-11(12)10(7)9;1-10-3-8-2-9(4-10)6-11(12,5-8)7-10;1-6-2-7-3-9(6)11-5-8(12)4-10(7)11;1-3-6-4(9(11)13-2)5-8(14-6)7(3)15-10(5)12;1-6-2-8-10(3-7(6)13-8)4-9(11)12-5-10;1-5-2-6-3-7(5)8-4-12-10(11)9(6)8;1-5-6-2-3-7-8(4-6)10(11)12-9(5)7;1-4-2-6-7-5(8(4)12-6)3-11-9(7)10;1-4-5-2-6-7(3-5)9(10)11-8(4)6;1-2-5-3-6-4-7(5)9(11)8(6)10;1-2-6-3-8-4-7(6)5-9(8)10;1-3-5-2-4-7(10-5)6(3)11-8(4)9;1-5-2-3-6-4-7(5)10-8(6)9;1-5-2-7-3-6(5)4-8(7)9;1-5-6(8)9-4-7(5,2)3;1-7(2)3-4-9-6(8)5-7;1-6(2)4-3-5(7)8-6;1-2-4-3-7-5(6)8-4;1-4-2-5(6)7-3-4;1-4-2-3-7-5(4)6;1-4-2-3-5(6)7-4;1-2-4(6)3-5;1-4-2-3-5;1-2-3-4/h6-14H,2-5H2,1H3;8-10H,2-7H2,1H3;7-13H,2-6H2,1H3;4-9H,3H2,1-2H3;12-14H,2-7H2,1H3;8,12-13H,2-7H2,1H3;2*7-9H,2-6H2,1H3;6-10H,2-5H2,1H3;8-9,12H,2-7H2,1H3;6-12H,2-5H2,1H3;3-8H,1-2H3;6-8H,2-5H2,1H3;2*5-9H,2-4H2,1H3;4-8H,2-3H2,1H3;4-8H,2-3H2,1H3;5-11H,2-4H2,1H3;6-10H,2-5H2,1H3;3-7H,2H2,1H3;5-7H,2-4H2,1H3;5-9H,2-4H2,1H3;5H,4H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3;4H,2-3H2,1H3;3*4H,2-3H2,1H3;4-6H,2-3H2,1H3;4-5H,2-3H2,1H3;4H,2-3H2,1H3/t6-,7?,8?,9?,10?,11?,12?,13?;8-,9?,10?,12?;7-,8?,9?,10?,11?,12?;4-,5?,6?,7?,8?,9?;;;2*7-,8?,9?,11?;6-,7?,8?,9?,10?;;6-,7?,8?,9?,10?,11?;3-,4?,5?,6?,7?,8?;6-,7?,8?,10?;2*5-,6?,7?,8?,9?;2*4-,5?,6?,7?,8?;;;3-,4?,5?,6?,7?;5-,6?,7?;5-,6?,7?,8?;5-;;;;3*4-;;;/m1110..111.1011010..0011...101.../s1.

What are the key properties of butane-1,2-diol;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;5-methyladamantane-1,3-diol;7-methyladamantane-1,3,5-triol;3-methyladamantan-1-ol;2-(methylamino)ethanol;(5R)-5-methylbicyclo[2.2.1]heptan-2-ol;(8R)-8-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl (2S)-2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl (2S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4S)-4-methyl-6-oxabicyclo[3.2.1]octan-7-one;(2S)-2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.2.02,6]undecan-3-one;(3S)-3-methyloxolan-2-one;(4R)-4-methyloxolan-2-one;(5R)-5-methyloxolan-2-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(9R)-9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol;(8R)-8-methyltricyclo[5.2.1.02,6]decan-4-ol;(8R)-8-methyltricyclo[5.2.2.02,6]undecan-4-ol;propan-1-ol;(3S)-3,4,4-trimethyloxolan-2-one?

butane-1,2-diol;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;5-methyladamantane-1,3-diol;7-methyladamantane-1,3,5-triol;3-methyladamantan-1-ol;2-(methylamino)ethanol;(5R)-5-methylbicyclo[2.2.1]heptan-2-ol;(8R)-8-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl (2S)-2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl (2S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4S)-4-methyl-6-oxabicyclo[3.2.1]octan-7-one;(2S)-2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.2.02,6]undecan-3-one;(3S)-3-methyloxolan-2-one;(4R)-4-methyloxolan-2-one;(5R)-5-methyloxolan-2-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(9R)-9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol;(8R)-8-methyltricyclo[5.2.1.02,6]decan-4-ol;(8R)-8-methyltricyclo[5.2.2.02,6]undecan-4-ol;propan-1-ol;(3S)-3,4,4-trimethyloxolan-2-one has a molecular weight of 4807.41 g/mol, XLogP of 37.07, 10 rotatable bonds, 18 hydrogen bond donors, and 67 hydrogen bond acceptors.

Where does this data come from?

All data for butane-1,2-diol;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;5-methyladamantane-1,3-diol;7-methyladamantane-1,3,5-triol;3-methyladamantan-1-ol;2-(methylamino)ethanol;(5R)-5-methylbicyclo[2.2.1]heptan-2-ol;(8R)-8-methyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl (2S)-2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl (2S)-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4S)-4-methyl-6-oxabicyclo[3.2.1]octan-7-one;(2S)-2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;(2S)-2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(8R)-8-methyl-4-oxatricyclo[5.2.2.02,6]undecan-3-one;(3S)-3-methyloxolan-2-one;(4R)-4-methyloxolan-2-one;(5R)-5-methyloxolan-2-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;(5R)-5-methylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(9R)-9-methyltetracyclo[6.2.1.13,6.02,7]dodecan-4-ol;(8R)-8-methyltricyclo[5.2.1.02,6]decan-4-ol;(8R)-8-methyltricyclo[5.2.2.02,6]undecan-4-ol;propan-1-ol;(3S)-3,4,4-trimethyloxolan-2-one is sourced from PubChem (CID 159552161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).