(2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol

C30H40O3SSi — CID 10436313

IUPAC(2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol
SMILESCc1ccc([S@](=O)C[C@@H](O)CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C30H40O3SSi/c1-25-19-21-27(22-20-25)34(32)24-26(31)14-8-7-13-23-33-35(30(2,3)4,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h5-6,9-12,15-22,26,31H,7-8,13-14,23-24H2,1-4H3/t26-,34+/m0/s1
InChIKeyIVBQBPWCAFWPOA-UVMFRMCBSA-N
MW508.80 g/mol
LogP5.60
Rot. Bonds12

About (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol

(2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol (PubChem CID 10436313) has the molecular formula C30H40O3SSi and a molecular weight of 508.80 g/mol. Its IUPAC name is (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol.

Molecular Properties

Compound Name(2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol
PubChem CID10436313
Molecular FormulaC30H40O3SSi
Molecular Weight508.80 g/mol
Exact Mass508.25
IUPAC Name(2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol
SMILESCc1ccc([S@](=O)C[C@@H](O)CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C30H40O3SSi/c1-25-19-21-27(22-20-25)34(32)24-26(31)14-8-7-13-23-33-35(30(2,3)4,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h5-6,9-12,15-22,26,31H,7-8,13-14,23-24H2,1-4H3/t26-,34+/m0/s1
InChIKeyIVBQBPWCAFWPOA-UVMFRMCBSA-N
XLogP5.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.80
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-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

4-(4-Methylsulfonylphenyl)-5,5-diphenylpent-4-en-1-ol
CID 155541121
5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943
3-(Benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol
CID 163722301
trans-(1R,2R)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol
CID 11031949
2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(1-phenylhex-5-en-3-yloxy)silane
CID 10719457
tert-butyl-[(1S)-1-[(2S,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]ethoxy]-diphenylsilane
CID 10983467
tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane
CID 11061020
(2R,3R,4S)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-[(S)-phenylsulfinyl]pentan-3-ol
CID 11114419
(2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol
CID 11188121
(1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol
CID 11512398
(1S,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)cyclopentan-1-ol
CID 11628257
(1R,2R,3S,4S)-4-[dimethyl(phenyl)silyl]-3-[(4-methylphenyl)sulfonylmethyl]-2-(phenylselanylmethyl)cyclopentan-1-ol
CID 11692544

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol?
The IUPAC name of (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol (CID 10436313) is (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol.
What is the SMILES notation for (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol?
The canonical SMILES for (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol is Cc1ccc([S@](=O)C[C@@H](O)CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol?
The InChIKey is IVBQBPWCAFWPOA-UVMFRMCBSA-N. The full InChI is InChI=1S/C30H40O3SSi/c1-25-19-21-27(22-20-25)34(32)24-26(31)14-8-7-13-23-33-35(30(2,3)4,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h5-6,9-12,15-22,26,31H,7-8,13-14,23-24H2,1-4H3/t26-,34+/m0/s1.
What are the key properties of (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol?
(2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol has a molecular weight of 508.80 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol is sourced from PubChem (CID 10436313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).