7-(7-hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol

C28H42O3S — CID 18752799

IUPAC7-(7-hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol
SMILESCC(CCO)(CCCCS(=O)CCCCC(C)(CCO)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H42O3S/c1-27(19-21-29,25-13-5-3-6-14-25)17-9-11-23-32(31)24-12-10-18-28(2,20-22-30)26-15-7-4-8-16-26/h3-8,13-16,29-30H,9-12,17-24H2,1-2H3
InChIKeyZBZCCAFAFDQKNO-UHFFFAOYSA-N
MW458.71 g/mol
LogP5.76
Rot. Bonds16

About 7-(7-hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol

7-(7-hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol (PubChem CID 18752799) has the molecular formula C28H42O3S and a molecular weight of 458.71 g/mol. Its IUPAC name is 7-(7-hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol.

Molecular Properties

Compound Name7-(7-hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol
PubChem CID18752799
Molecular FormulaC28H42O3S
Molecular Weight458.71 g/mol
Exact Mass458.29
IUPAC Name7-(7-hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol
SMILESCC(CCO)(CCCCS(=O)CCCCC(C)(CCO)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H42O3S/c1-27(19-21-29,25-13-5-3-6-14-25)17-9-11-23-32(31)24-12-10-18-28(2,20-22-30)26-15-7-4-8-16-26/h3-8,13-16,29-30H,9-12,17-24H2,1-2H3
InChIKeyZBZCCAFAFDQKNO-UHFFFAOYSA-N
XLogP5.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(7-hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol?
The IUPAC name of 7-(7-hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol (CID 18752799) is 7-(7-hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol.
What is the SMILES notation for 7-(7-hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol?
The canonical SMILES for 7-(7-hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol is CC(CCO)(CCCCS(=O)CCCCC(C)(CCO)c1ccccc1)c1ccccc1.
What is the InChIKey of 7-(7-hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol?
The InChIKey is ZBZCCAFAFDQKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O3S/c1-27(19-21-29,25-13-5-3-6-14-25)17-9-11-23-32(31)24-12-10-18-28(2,20-22-30)26-15-7-4-8-16-26/h3-8,13-16,29-30H,9-12,17-24H2,1-2H3.
What are the key properties of 7-(7-hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol?
7-(7-hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol has a molecular weight of 458.71 g/mol, XLogP of 5.76, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-hydroxy-5-methyl-5-phenylheptyl)sulfinyl-3-methyl-3-phenylheptan-1-ol is sourced from PubChem (CID 18752799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).