(4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C29H31NO3S — CID 10576445

IUPAC(4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCS[C@@H]([C@@H](O)/C=C/c1ccccc1)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C29H31NO3S/c1-21(2)26-29(23-15-9-5-10-16-23,24-17-11-6-12-18-24)33-28(32)30(26)27(34-3)25(31)20-19-22-13-7-4-8-14-22/h4-21,25-27,31H,1-3H3/b20-19+/t25-,26-,27-/m0/s1
InChIKeyLSTBXPGAYUSHEW-HLUKVFMCSA-N
MW473.64 g/mol
LogP6.17
Rot. Bonds8

About (4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10576445) has the molecular formula C29H31NO3S and a molecular weight of 473.64 g/mol. Its IUPAC name is (4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID10576445
Molecular FormulaC29H31NO3S
Molecular Weight473.64 g/mol
Exact Mass473.20
IUPAC Name(4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCS[C@@H]([C@@H](O)/C=C/c1ccccc1)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C29H31NO3S/c1-21(2)26-29(23-15-9-5-10-16-23,24-17-11-6-12-18-24)33-28(32)30(26)27(34-3)25(31)20-19-22-13-7-4-8-14-22/h4-21,25-27,31H,1-3H3/b20-19+/t25-,26-,27-/m0/s1
InChIKeyLSTBXPGAYUSHEW-HLUKVFMCSA-N
XLogP6.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-3-[(1S,2S)-2-hydroxy-2-phenyl-1-phenylsulfanylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10744274
(4S)-3-(methylsulfanylmethyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11152022
(4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11202681
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11418525
(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11431138
(4S)-3-[(1S,2R)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11452694
(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893984
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893985
(4S)-5,5-diphenyl-4-propan-2-yl-3-[(1S,2S)-3,3,3-trifluoro-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-1,3-oxazolidin-2-one
CID 101717669
(2S,4R)-2-(2,4,5-trifluoro-benzyloxymethyl)-4-tritylsulfanyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 11786887
(4S)-5,5-diphenyl-3-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10525228
(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10573791

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10576445) is (4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CS[C@@H]([C@@H](O)/C=C/c1ccccc1)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is LSTBXPGAYUSHEW-HLUKVFMCSA-N. The full InChI is InChI=1S/C29H31NO3S/c1-21(2)26-29(23-15-9-5-10-16-23,24-17-11-6-12-18-24)33-28(32)30(26)27(34-3)25(31)20-19-22-13-7-4-8-14-22/h4-21,25-27,31H,1-3H3/b20-19+/t25-,26-,27-/m0/s1.
What are the key properties of (4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 473.64 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E,1S,2S)-2-hydroxy-1-methylsulfanyl-4-phenylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10576445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).