9-(3,9-dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol

C25H52O5S — CID 89325287

IUPAC9-(3,9-dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol
SMILESCCCC(CCCO)CC(C)C(O)C(C)SC(C)C(O)C(C)CC(C)CCC(O)CO
InChIInChI=1S/C25H52O5S/c1-7-9-22(10-8-13-26)15-19(4)25(30)21(6)31-20(5)24(29)18(3)14-17(2)11-12-23(28)16-27/h17-30H,7-16H2,1-6H3
InChIKeyVLHOBYCXHHUCMQ-UHFFFAOYSA-N
MW464.75 g/mol
LogP4.23
Rot. Bonds19

About 9-(3,9-dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol

9-(3,9-dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol (PubChem CID 89325287) has the molecular formula C25H52O5S and a molecular weight of 464.75 g/mol. Its IUPAC name is 9-(3,9-dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol.

Molecular Properties

Compound Name9-(3,9-dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol
PubChem CID89325287
Molecular FormulaC25H52O5S
Molecular Weight464.75 g/mol
Exact Mass464.35
IUPAC Name9-(3,9-dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol
SMILESCCCC(CCCO)CC(C)C(O)C(C)SC(C)C(O)C(C)CC(C)CCC(O)CO
InChIInChI=1S/C25H52O5S/c1-7-9-22(10-8-13-26)15-19(4)25(30)21(6)31-20(5)24(29)18(3)14-17(2)11-12-23(28)16-27/h17-30H,7-16H2,1-6H3
InChIKeyVLHOBYCXHHUCMQ-UHFFFAOYSA-N
XLogP4.23
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.75
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(3,9-dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol?
The IUPAC name of 9-(3,9-dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol (CID 89325287) is 9-(3,9-dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol.
What is the SMILES notation for 9-(3,9-dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol?
The canonical SMILES for 9-(3,9-dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol is CCCC(CCCO)CC(C)C(O)C(C)SC(C)C(O)C(C)CC(C)CCC(O)CO.
What is the InChIKey of 9-(3,9-dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol?
The InChIKey is VLHOBYCXHHUCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O5S/c1-7-9-22(10-8-13-26)15-19(4)25(30)21(6)31-20(5)24(29)18(3)14-17(2)11-12-23(28)16-27/h17-30H,7-16H2,1-6H3.
What are the key properties of 9-(3,9-dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol?
9-(3,9-dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol has a molecular weight of 464.75 g/mol, XLogP of 4.23, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,9-dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol is sourced from PubChem (CID 89325287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).