(4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one

C32H40O2SSi — CID 11455119

IUPAC(4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one
SMILESC[C@H]1CC(=O)C([C@@H](C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1Sc1ccccc1
InChIInChI=1S/C32H40O2SSi/c1-24(30-29(33)23-25(2)31(30)35-26-15-9-6-10-16-26)21-22-34-36(32(3,4)5,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,24-25,30-31H,21-23H2,1-5H3/t24-,25-,30?,31?/m0/s1
InChIKeyRWYOUMUHQJGKEO-RAJFACKRSA-N
MW516.82 g/mol
LogP6.98
Rot. Bonds9

About (4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one

(4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one (PubChem CID 11455119) has the molecular formula C32H40O2SSi and a molecular weight of 516.82 g/mol. Its IUPAC name is (4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one.

Molecular Properties

Compound Name(4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one
PubChem CID11455119
Molecular FormulaC32H40O2SSi
Molecular Weight516.82 g/mol
Exact Mass516.25
IUPAC Name(4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one
SMILESC[C@H]1CC(=O)C([C@@H](C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1Sc1ccccc1
InChIInChI=1S/C32H40O2SSi/c1-24(30-29(33)23-25(2)31(30)35-26-15-9-6-10-16-26)21-22-34-36(32(3,4)5,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,24-25,30-31H,21-23H2,1-5H3/t24-,25-,30?,31?/m0/s1
InChIKeyRWYOUMUHQJGKEO-RAJFACKRSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.82
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate
CID 16757215
S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate
CID 134940380
3-(4-Methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)-4-triphenylsilyloxycyclopentan-1-one
CID 139608710
ethyl (Z)-7-[(1S,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]hept-5-enoate
CID 10580661
ethyl 5-[(1S,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate
CID 10628366
ethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate
CID 10676079
ethyl (5Z,8Z,10R)-10-[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-3-oxo-2-pentylcyclopentyl]-10-phenylsulfanyldeca-5,8-dienoate
CID 10842513
ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate
CID 10930558
(3S,3aR,5aS,8aR,8bR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-phenylsulfanyl-8b-prop-2-enyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one
CID 11146374
CID 11410929
CID 11410929
(2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal
CID 11467175
S-ethyl (3S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloctanethioate
CID 16039262

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one?
The IUPAC name of (4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one (CID 11455119) is (4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one.
What is the SMILES notation for (4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one?
The canonical SMILES for (4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one is C[C@H]1CC(=O)C([C@@H](C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1Sc1ccccc1.
What is the InChIKey of (4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one?
The InChIKey is RWYOUMUHQJGKEO-RAJFACKRSA-N. The full InChI is InChI=1S/C32H40O2SSi/c1-24(30-29(33)23-25(2)31(30)35-26-15-9-6-10-16-26)21-22-34-36(32(3,4)5,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,24-25,30-31H,21-23H2,1-5H3/t24-,25-,30?,31?/m0/s1.
What are the key properties of (4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one?
(4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one has a molecular weight of 516.82 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyl-3-phenylsulfanylcyclopentan-1-one is sourced from PubChem (CID 11455119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).