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

C30H38O3SSi — CID 10413883

IUPAC7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C30H38O3SSi/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/h5-6,9-12,15-22H,7-8,13-14,23-24H2,1-4H3/t34-/m1/s1
InChIKeyYLNSFUQSONTMOW-UUWRZZSWSA-N
MW506.78 g/mol
LogP5.81
Rot. Bonds12

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

7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one (PubChem CID 10413883) has the molecular formula C30H38O3SSi and a molecular weight of 506.78 g/mol. Its IUPAC name is 7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one.

Molecular Properties

Compound Name7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
PubChem CID10413883
Molecular FormulaC30H38O3SSi
Molecular Weight506.78 g/mol
Exact Mass506.23
IUPAC Name7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C30H38O3SSi/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/h5-6,9-12,15-22H,7-8,13-14,23-24H2,1-4H3/t34-/m1/s1
InChIKeyYLNSFUQSONTMOW-UUWRZZSWSA-N
XLogP5.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 55.81
H-Bond Donors ≤ 50
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 7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one
CID 10001750
S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate
CID 134940380
trans-(2S,5S)-2-[(R)-(4-methylphenyl)sulfinyl]-5-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one
CID 134971235
[(2S)-2-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]hexoxy]-tert-butyl-dimethylsilane
CID 139253747
9-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-2-(hydroxymethyl)-4-[(R)-(4-methylphenyl)sulfinyl]nonan-5-one
CID 10373357
6-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 10462841
(5S,6S)-7-(benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhept-1-en-4-one
CID 11016780
6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 11068615
6-[tert-butyl(dimethyl)silyl]oxy-1-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 67709024
Tert-butyl{4-[3-(cyclopentylsulfinyl)phenyl]butoxy}diphenylsilane
CID 69387393
Tert-butyl-[4-(2-cyclopentylsulfinylphenyl)butoxy]-diphenylsilane
CID 90781945
(2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol
CID 10005889

Frequently Asked Questions

What is the IUPAC name of 7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one?
The IUPAC name of 7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one (CID 10413883) is 7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one.
What is the SMILES notation for 7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one?
The canonical SMILES for 7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one is Cc1ccc([S@](=O)CC(=O)CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of 7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one?
The InChIKey is YLNSFUQSONTMOW-UUWRZZSWSA-N. The full InChI is InChI=1S/C30H38O3SSi/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/h5-6,9-12,15-22H,7-8,13-14,23-24H2,1-4H3/t34-/m1/s1.
What are the key properties of 7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one?
7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one has a molecular weight of 506.78 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[tert-butyl(diphenyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one is sourced from PubChem (CID 10413883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).