2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione

C131H246O34S2 — CID 158691131

IUPAC2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione
SMILESCC(C)C(=O)C(C(C)C)C(C(=O)C(C)(C)C)C(C)C.CC(C)OC(C(=O)C(C)C)C(OC(C)C)C(=O)C(C)C.CC(C)OC1OC2OC(OC(C)C)C(OC(C)C)OC2OC1OC(C)C.CC(C)OCC1OC(OC(C)C)C(COC(C)C)OC1OC(C)C.CC(C)OC[C@@H]1O[C@H](OC(C)C)[C@@H](COC(C)C)O[C@H]1OC(C)C.CC(C)SC(C(=O)C(C)C)C(SC(C)C)C(=O)C(C)C.Cc1ccc(C2O[C@H]([C@@H](COC(C)(C)C)OC(C)C)[C@H](OC(C)C)[C@H](COC(C)C)O2)cc1C
InChIInChI=1S/C28H48O6.C18H34O8.2C18H36O6.C17H32O2.C16H30O4.C16H30O2S2/c1-17(2)29-15-23-25(32-19(5)6)26(24(31-18(3)4)16-30-28(9,10)11)34-27(33-23)22-13-12-20(7)21(8)14-22;1-9(2)19-13-14(20-10(3)4)24-18-17(23-13)25-15(21-11(5)6)16(26-18)22-12(7)8;2*1-11(2)19-9-15-17(21-13(5)6)24-16(10-20-12(3)4)18(23-15)22-14(7)8;1-10(2)13(15(18)12(5)6)14(11(3)4)16(19)17(7,8)9;2*1-9(2)13(17)15(19-11(5)6)16(20-12(7)8)14(18)10(3)4/h12-14,17-19,23-27H,15-16H2,1-11H3;9-18H,1-8H3;2*11-18H,9-10H2,1-8H3;10-14H,1-9H3;2*9-12,15-16H,1-8H3/t23-,24+,25+,26+,27?;;15-,16+,17+,18-;;;;/m0....../s1
InChIKeyIGJAWWJBNFQRHN-NFOOMVLJSA-N
MW2429.51 g/mol
LogP26.75
Rot. Bonds63

About 2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione

2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione (PubChem CID 158691131) has the molecular formula C131H246O34S2 and a molecular weight of 2429.51 g/mol. Its IUPAC name is 2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione.

Molecular Properties

Compound Name2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione
PubChem CID158691131
Molecular FormulaC131H246O34S2
Molecular Weight2429.51 g/mol
Exact Mass2427.70
IUPAC Name2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione
SMILESCC(C)C(=O)C(C(C)C)C(C(=O)C(C)(C)C)C(C)C.CC(C)OC(C(=O)C(C)C)C(OC(C)C)C(=O)C(C)C.CC(C)OC1OC2OC(OC(C)C)C(OC(C)C)OC2OC1OC(C)C.CC(C)OCC1OC(OC(C)C)C(COC(C)C)OC1OC(C)C.CC(C)OC[C@@H]1O[C@H](OC(C)C)[C@@H](COC(C)C)O[C@H]1OC(C)C.CC(C)SC(C(=O)C(C)C)C(SC(C)C)C(=O)C(C)C.Cc1ccc(C2O[C@H]([C@@H](COC(C)(C)C)OC(C)C)[C@H](OC(C)C)[C@H](COC(C)C)O2)cc1C
InChIInChI=1S/C28H48O6.C18H34O8.2C18H36O6.C17H32O2.C16H30O4.C16H30O2S2/c1-17(2)29-15-23-25(32-19(5)6)26(24(31-18(3)4)16-30-28(9,10)11)34-27(33-23)22-13-12-20(7)21(8)14-22;1-9(2)19-13-14(20-10(3)4)24-18-17(23-13)25-15(21-11(5)6)16(26-18)22-12(7)8;2*1-11(2)19-9-15-17(21-13(5)6)24-16(10-20-12(3)4)18(23-15)22-14(7)8;1-10(2)13(15(18)12(5)6)14(11(3)4)16(19)17(7,8)9;2*1-9(2)13(17)15(19-11(5)6)16(20-12(7)8)14(18)10(3)4/h12-14,17-19,23-27H,15-16H2,1-11H3;9-18H,1-8H3;2*11-18H,9-10H2,1-8H3;10-14H,1-9H3;2*9-12,15-16H,1-8H3/t23-,24+,25+,26+,27?;;15-,16+,17+,18-;;;;/m0....../s1
InChIKeyIGJAWWJBNFQRHN-NFOOMVLJSA-N
XLogP26.75
TPSA360.86 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds63
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002429.51
LogP ≤ 526.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Analyze 2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione?
The IUPAC name of 2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione (CID 158691131) is 2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione.
What is the SMILES notation for 2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione?
The canonical SMILES for 2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione is CC(C)C(=O)C(C(C)C)C(C(=O)C(C)(C)C)C(C)C.CC(C)OC(C(=O)C(C)C)C(OC(C)C)C(=O)C(C)C.CC(C)OC1OC2OC(OC(C)C)C(OC(C)C)OC2OC1OC(C)C.CC(C)OCC1OC(OC(C)C)C(COC(C)C)OC1OC(C)C.CC(C)OC[C@@H]1O[C@H](OC(C)C)[C@@H](COC(C)C)O[C@H]1OC(C)C.CC(C)SC(C(=O)C(C)C)C(SC(C)C)C(=O)C(C)C.Cc1ccc(C2O[C@H]([C@@H](COC(C)(C)C)OC(C)C)[C@H](OC(C)C)[C@H](COC(C)C)O2)cc1C.
What is the InChIKey of 2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione?
The InChIKey is IGJAWWJBNFQRHN-NFOOMVLJSA-N. The full InChI is InChI=1S/C28H48O6.C18H34O8.2C18H36O6.C17H32O2.C16H30O4.C16H30O2S2/c1-17(2)29-15-23-25(32-19(5)6)26(24(31-18(3)4)16-30-28(9,10)11)34-27(33-23)22-13-12-20(7)21(8)14-22;1-9(2)19-13-14(20-10(3)4)24-18-17(23-13)25-15(21-11(5)6)16(26-18)22-12(7)8;2*1-11(2)19-9-15-17(21-13(5)6)24-16(10-20-12(3)4)18(23-15)22-14(7)8;1-10(2)13(15(18)12(5)6)14(11(3)4)16(19)17(7,8)9;2*1-9(2)13(17)15(19-11(5)6)16(20-12(7)8)14(18)10(3)4/h12-14,17-19,23-27H,15-16H2,1-11H3;9-18H,1-8H3;2*11-18H,9-10H2,1-8H3;10-14H,1-9H3;2*9-12,15-16H,1-8H3/t23-,24+,25+,26+,27?;;15-,16+,17+,18-;;;;/m0....../s1.
What are the key properties of 2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione?
2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione has a molecular weight of 2429.51 g/mol, XLogP of 26.75, 63 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione is sourced from PubChem (CID 158691131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).