3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol

C31H48O3 — CID 59660095

IUPAC3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol
SMILESCC(CCO)(CCCCCC(O)CCCCCC(C)(CCO)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H48O3/c1-30(23-25-32,27-15-7-3-8-16-27)21-13-5-11-19-29(34)20-12-6-14-22-31(2,24-26-33)28-17-9-4-10-18-28/h3-4,7-10,15-18,29,32-34H,5-6,11-14,19-26H2,1-2H3
InChIKeyYSYLEIRHLDVAGD-UHFFFAOYSA-N
MW468.72 g/mol
LogP6.93
Rot. Bonds18

About 3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol

3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol (PubChem CID 59660095) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is 3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol.

Molecular Properties

Compound Name3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol
PubChem CID59660095
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Name3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol
SMILESCC(CCO)(CCCCCC(O)CCCCCC(C)(CCO)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H48O3/c1-30(23-25-32,27-15-7-3-8-16-27)21-13-5-11-19-29(34)20-12-6-14-22-31(2,24-26-33)28-17-9-4-10-18-28/h3-4,7-10,15-18,29,32-34H,5-6,11-14,19-26H2,1-2H3
InChIKeyYSYLEIRHLDVAGD-UHFFFAOYSA-N
XLogP6.93
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol
CID 59660113
16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol
CID 70661516
3-methyl-3-phenylpentane-1,5-diol
CID 3019682
3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol
CID 58097515
1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one
CID 23431379
(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid
CID 130256585
4-methyl-4-phenylheptan-1-ol
CID 90978334
3,3,15,15-tetramethylheptadecane-1,9,17-triol
CID 59660187
(8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate
CID 59660096
6-phenylheptane-1,6-diol
CID 11310303
(2R)-6-bromo-2-methyl-2-phenylhexan-1-ol
CID 129363498
6-bromo-2-methyl-2-phenylhexan-1-ol
CID 11300228

Frequently Asked Questions

What is the IUPAC name of 3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol?
The IUPAC name of 3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol (CID 59660095) is 3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol.
What is the SMILES notation for 3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol?
The canonical SMILES for 3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol is CC(CCO)(CCCCCC(O)CCCCCC(C)(CCO)c1ccccc1)c1ccccc1.
What is the InChIKey of 3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol?
The InChIKey is YSYLEIRHLDVAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O3/c1-30(23-25-32,27-15-7-3-8-16-27)21-13-5-11-19-29(34)20-12-6-14-22-31(2,24-26-33)28-17-9-4-10-18-28/h3-4,7-10,15-18,29,32-34H,5-6,11-14,19-26H2,1-2H3.
What are the key properties of 3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol?
3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol has a molecular weight of 468.72 g/mol, XLogP of 6.93, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol is sourced from PubChem (CID 59660095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).