8-(8-hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol

C30H46O3S — CID 18752782

IUPAC8-(8-hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol
SMILESCC(CCCO)(CCCCS(=O)CCCCC(C)(CCCO)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H46O3S/c1-29(21-13-23-31,27-15-5-3-6-16-27)19-9-11-25-34(33)26-12-10-20-30(2,22-14-24-32)28-17-7-4-8-18-28/h3-8,15-18,31-32H,9-14,19-26H2,1-2H3
InChIKeyQVBUQAYMFGEIAK-UHFFFAOYSA-N
MW486.76 g/mol
LogP6.54
Rot. Bonds18

About 8-(8-hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol

8-(8-hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol (PubChem CID 18752782) has the molecular formula C30H46O3S and a molecular weight of 486.76 g/mol. Its IUPAC name is 8-(8-hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol.

Molecular Properties

Compound Name8-(8-hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol
PubChem CID18752782
Molecular FormulaC30H46O3S
Molecular Weight486.76 g/mol
Exact Mass486.32
IUPAC Name8-(8-hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol
SMILESCC(CCCO)(CCCCS(=O)CCCCC(C)(CCCO)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H46O3S/c1-29(21-13-23-31,27-15-5-3-6-16-27)19-9-11-25-34(33)26-12-10-20-30(2,22-14-24-32)28-17-7-4-8-18-28/h3-8,15-18,31-32H,9-14,19-26H2,1-2H3
InChIKeyQVBUQAYMFGEIAK-UHFFFAOYSA-N
XLogP6.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.76
LogP ≤ 56.54
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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Related Compounds

6-(6-Hydroxy-5-methyl-5-phenylhexylsulfinyl)-2-methyl-2-phenylhexan-1-ol
CID 9980142
5-(5-Hydroxy-4-methyl-4-phenylpentylsulfinyl)-2-methyl-2-phenylpentan-1-ol
CID 10092534
5-(5-Hydroxy-4-methyl-4-phenylpentylsulfanyl)-2-methyl-2-phenylpentan-1-ol
CID 10156997
6-(6-Hydroxy-5-methyl-5-phenylhexylsulfanyl)-2-methyl-2-phenylhexan-1-ol
CID 10201894
4-Phenyl-4-(phenylsulfanyl)butan-1-ol
CID 283796
1-(1-Hydroxy-2-phenylethyl)sulfanyl-2-phenylethanol
CID 163195816
(3s,5s)-3,5-Dibenzyl-3,5-bis(hydroxymethyl)-1-oxo-thian-4-ol
CID 474118
(2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol
CID 102600139
(R)-3-fluoro-3-phenyl-8-tosyloctan-1-ol
CID 138375715
(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol
CID 154713335
(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol
CID 154713337
(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol
CID 164685184

Frequently Asked Questions

What is the IUPAC name of 8-(8-hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol?
The IUPAC name of 8-(8-hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol (CID 18752782) is 8-(8-hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol.
What is the SMILES notation for 8-(8-hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol?
The canonical SMILES for 8-(8-hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol is CC(CCCO)(CCCCS(=O)CCCCC(C)(CCCO)c1ccccc1)c1ccccc1.
What is the InChIKey of 8-(8-hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol?
The InChIKey is QVBUQAYMFGEIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O3S/c1-29(21-13-23-31,27-15-5-3-6-16-27)19-9-11-25-34(33)26-12-10-20-30(2,22-14-24-32)28-17-7-4-8-18-28/h3-8,15-18,31-32H,9-14,19-26H2,1-2H3.
What are the key properties of 8-(8-hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol?
8-(8-hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol has a molecular weight of 486.76 g/mol, XLogP of 6.54, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(8-hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol is sourced from PubChem (CID 18752782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).