bicyclo[2.2.1]heptane;3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);methyl 2-oxooxolane-3-carboxylate;(2-oxooxan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) acetate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-oxooxolan-3-yl)methyl 2,2-dimethylbutanoate;tetracyclo[6.2.1.13,6.02,7]dodecane

C127H230O35 — CID 161289927

About bicyclo[2.2.1]heptane;3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);methyl 2-oxooxolane-3-carboxylate;(2-oxooxan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) acetate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-oxooxolan-3-yl)methyl 2,2-dimethylbutanoate;tetracyclo[6.2.1.13,6.02,7]dodecane

bicyclo[2.2.1]heptane;3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);methyl 2-oxooxolane-3-carboxylate;(2-oxooxan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) acetate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-oxooxolan-3-yl)methyl 2,2-dimethylbutanoate;tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 161289927) has the molecular formula C127H230O35 and a molecular weight of 2317.20 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane;3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);methyl 2-oxooxolane-3-carboxylate;(2-oxooxan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) acetate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-oxooxolan-3-yl)methyl 2,2-dimethylbutanoate;tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

• Compound Name: bicyclo[2.2.1]heptane;3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);methyl 2-oxooxolane-3-carboxylate;(2-oxooxan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) acetate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-oxooxolan-3-yl)methyl 2,2-dimethylbutanoate;tetracyclo[6.2.1.13,6.02,7]dodecane
• PubChem CID: 161289927
• Molecular Formula: C127H230O35
• Molecular Weight: 2317.20 g/mol
• Exact Mass: 2315.62
• IUPAC Name: bicyclo[2.2.1]heptane;3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);methyl 2-oxooxolane-3-carboxylate;(2-oxooxan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) acetate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-oxooxolan-3-yl)methyl 2,2-dimethylbutanoate;tetracyclo[6.2.1.13,6.02,7]dodecane
• SMILES: C.C.C.C.C.C.C.C.C.C.C1CC2CC1C1C3CCC(C3)C21.C1CC2CCC1C2.CC(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCOC1=O)(C3)C2.CCC(C)(C)C(=O)OC1CC(=O)OC1(C)COC.CCC(C)(C)C(=O)OC1CCCOC1=O.CCC(C)(C)C(=O)OCC1CCOC1=O.CCC1(C)CC(C)(C)OC1=O.CCC1(C)CCOC1=O.COC(=O)C1CCOC1=O
• InChI: InChI=1S/C21H30O6.C13H22O5.C12H18.2C11H18O4.C9H16O2.C7H12O2.2C7H14O2.C7H12.2C6H8O4.10CH4/c1-4-19(2,3)17(23)27-21-10-13-7-14(11-21)9-20(8-13,12-21)18(24)26-15-5-6-25-16(15)22;1-6-12(2,3)11(15)17-9-7-10(14)18-13(9,4)8-16-5;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;1-4-11(2,3)10(13)15-7-8-5-6-14-9(8)12;1-4-11(2,3)10(13)15-8-6-5-7-14-9(8)12;1-5-9(4)6-8(2,3)11-7(9)10;1-3-7(2)4-5-9-6(7)8;2*1-5-7(2,3)6(8)9-4;1-2-7-4-3-6(1)5-7;1-9-5(7)4-2-3-10-6(4)8;1-4(7)10-5-2-3-9-6(5)8;;;;;;;;;;/h13-15H,4-12H2,1-3H3;9H,6-8H2,1-5H3;7-12H,1-6H2;2*8H,4-7H2,1-3H3;5-6H2,1-4H3;3-5H2,1-2H3;2*5H2,1-4H3;6-7H,1-5H2;4H,2-3H2,1H3;5H,2-3H2,1H3;10*1H4
• InChIKey: VGFFXMXWHQLKLE-UHFFFAOYSA-N
• XLogP: 25.94
• TPSA: 456.33 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2317.20
LogP ≤ 5	25.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane;3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);methyl 2-oxooxolane-3-carboxylate;(2-oxooxan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) acetate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-oxooxolan-3-yl)methyl 2,2-dimethylbutanoate;tetracyclo[6.2.1.13,6.02,7]dodecane?

The IUPAC name of bicyclo[2.2.1]heptane;3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);methyl 2-oxooxolane-3-carboxylate;(2-oxooxan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) acetate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-oxooxolan-3-yl)methyl 2,2-dimethylbutanoate;tetracyclo[6.2.1.13,6.02,7]dodecane (CID 161289927) is bicyclo[2.2.1]heptane;3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);methyl 2-oxooxolane-3-carboxylate;(2-oxooxan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) acetate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-oxooxolan-3-yl)methyl 2,2-dimethylbutanoate;tetracyclo[6.2.1.13,6.02,7]dodecane.

What is the SMILES notation for bicyclo[2.2.1]heptane;3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);methyl 2-oxooxolane-3-carboxylate;(2-oxooxan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) acetate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-oxooxolan-3-yl)methyl 2,2-dimethylbutanoate;tetracyclo[6.2.1.13,6.02,7]dodecane?

The canonical SMILES for bicyclo[2.2.1]heptane;3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);methyl 2-oxooxolane-3-carboxylate;(2-oxooxan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) acetate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-oxooxolan-3-yl)methyl 2,2-dimethylbutanoate;tetracyclo[6.2.1.13,6.02,7]dodecane is C.C.C.C.C.C.C.C.C.C.C1CC2CC1C1C3CCC(C3)C21.C1CC2CCC1C2.CC(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCOC1=O)(C3)C2.CCC(C)(C)C(=O)OC1CC(=O)OC1(C)COC.CCC(C)(C)C(=O)OC1CCCOC1=O.CCC(C)(C)C(=O)OCC1CCOC1=O.CCC1(C)CC(C)(C)OC1=O.CCC1(C)CCOC1=O.COC(=O)C1CCOC1=O.

What is the InChIKey of bicyclo[2.2.1]heptane;3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);methyl 2-oxooxolane-3-carboxylate;(2-oxooxan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) acetate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-oxooxolan-3-yl)methyl 2,2-dimethylbutanoate;tetracyclo[6.2.1.13,6.02,7]dodecane?

The InChIKey is VGFFXMXWHQLKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6.C13H22O5.C12H18.2C11H18O4.C9H16O2.C7H12O2.2C7H14O2.C7H12.2C6H8O4.10CH4/c1-4-19(2,3)17(23)27-21-10-13-7-14(11-21)9-20(8-13,12-21)18(24)26-15-5-6-25-16(15)22;1-6-12(2,3)11(15)17-9-7-10(14)18-13(9,4)8-16-5;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;1-4-11(2,3)10(13)15-7-8-5-6-14-9(8)12;1-4-11(2,3)10(13)15-8-6-5-7-14-9(8)12;1-5-9(4)6-8(2,3)11-7(9)10;1-3-7(2)4-5-9-6(7)8;2*1-5-7(2,3)6(8)9-4;1-2-7-4-3-6(1)5-7;1-9-5(7)4-2-3-10-6(4)8;1-4(7)10-5-2-3-9-6(5)8;;;;;;;;;;/h13-15H,4-12H2,1-3H3;9H,6-8H2,1-5H3;7-12H,1-6H2;2*8H,4-7H2,1-3H3;5-6H2,1-4H3;3-5H2,1-2H3;2*5H2,1-4H3;6-7H,1-5H2;4H,2-3H2,1H3;5H,2-3H2,1H3;10*1H4.

What are the key properties of bicyclo[2.2.1]heptane;3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);methyl 2-oxooxolane-3-carboxylate;(2-oxooxan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) acetate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-oxooxolan-3-yl)methyl 2,2-dimethylbutanoate;tetracyclo[6.2.1.13,6.02,7]dodecane?

bicyclo[2.2.1]heptane;3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);methyl 2-oxooxolane-3-carboxylate;(2-oxooxan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) acetate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-oxooxolan-3-yl)methyl 2,2-dimethylbutanoate;tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 2317.20 g/mol, XLogP of 25.94, 25 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[2.2.1]heptane;3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);methyl 2-oxooxolane-3-carboxylate;(2-oxooxan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) acetate;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-oxooxolan-3-yl)methyl 2,2-dimethylbutanoate;tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 161289927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).