6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol

C40H68O6S2 — CID 160623973

IUPAC6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol
SMILESCC(C)(CO)CCCCS(=O)CCCCC(C)(C)CO.CC(CO)(CCCS(=O)CCCC(C)(CO)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H34O3S.C16H34O3S/c1-23(19-25,21-11-5-3-6-12-21)15-9-17-28(27)18-10-16-24(2,20-26)22-13-7-4-8-14-22;1-15(2,13-17)9-5-7-11-20(19)12-8-6-10-16(3,4)14-18/h3-8,11-14,25-26H,9-10,15-20H2,1-2H3;17-18H,5-14H2,1-4H3
InChIKeyRHBCXDUCMVANTA-UHFFFAOYSA-N
MW709.11 g/mol
LogP7.31
Rot. Bonds24

About 6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol

6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol (PubChem CID 160623973) has the molecular formula C40H68O6S2 and a molecular weight of 709.11 g/mol. Its IUPAC name is 6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol.

Molecular Properties

Compound Name6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol
PubChem CID160623973
Molecular FormulaC40H68O6S2
Molecular Weight709.11 g/mol
Exact Mass708.45
IUPAC Name6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol
SMILESCC(C)(CO)CCCCS(=O)CCCCC(C)(C)CO.CC(CO)(CCCS(=O)CCCC(C)(CO)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H34O3S.C16H34O3S/c1-23(19-25,21-11-5-3-6-12-21)15-9-17-28(27)18-10-16-24(2,20-26)22-13-7-4-8-14-22;1-15(2,13-17)9-5-7-11-20(19)12-8-6-10-16(3,4)14-18/h3-8,11-14,25-26H,9-10,15-20H2,1-2H3;17-18H,5-14H2,1-4H3
InChIKeyRHBCXDUCMVANTA-UHFFFAOYSA-N
XLogP7.31
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.11
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid
CID 18752548
6-bromo-2-methyl-2-phenylhexan-1-ol
CID 11300228
(2R)-6-bromo-2-methyl-2-phenylhexan-1-ol
CID 129363498
6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;dihydrate
CID 157412037
4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol
CID 10132076
15-hydroxy-2,14-dimethyl-8-oxo-2,14-diphenylpentadecanoic acid;methane
CID 161045446
1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea
CID 11350862
1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one
CID 23431379
6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol
CID 18752634
benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate
CID 70011942
3-methyl-3-phenylpentane-1,5-diol
CID 3019682
4-methyl-4-phenylheptan-1-ol
CID 90978334

Frequently Asked Questions

What is the IUPAC name of 6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol?
The IUPAC name of 6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol (CID 160623973) is 6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol.
What is the SMILES notation for 6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol?
The canonical SMILES for 6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol is CC(C)(CO)CCCCS(=O)CCCCC(C)(C)CO.CC(CO)(CCCS(=O)CCCC(C)(CO)c1ccccc1)c1ccccc1.
What is the InChIKey of 6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol?
The InChIKey is RHBCXDUCMVANTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3S.C16H34O3S/c1-23(19-25,21-11-5-3-6-12-21)15-9-17-28(27)18-10-16-24(2,20-26)22-13-7-4-8-14-22;1-15(2,13-17)9-5-7-11-20(19)12-8-6-10-16(3,4)14-18/h3-8,11-14,25-26H,9-10,15-20H2,1-2H3;17-18H,5-14H2,1-4H3.
What are the key properties of 6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol?
6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol has a molecular weight of 709.11 g/mol, XLogP of 7.31, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol is sourced from PubChem (CID 160623973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).