(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-phenylmethoxyhexan-1-one

C23H27NO4S — CID 46910421

IUPAC(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-phenylmethoxyhexan-1-one
SMILESCCC[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H27NO4S/c1-2-9-20(25)21(27-15-18-12-7-4-8-13-18)22(26)24-19(16-28-23(24)29)14-17-10-5-3-6-11-17/h3-8,10-13,19-21,25H,2,9,14-16H2,1H3/t19-,20+,21+/m0/s1
InChIKeyGOSBFKUEGSTEOX-PWRODBHTSA-N
MW413.54 g/mol
LogP3.49
Rot. Bonds9

About (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-phenylmethoxyhexan-1-one

(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-phenylmethoxyhexan-1-one (PubChem CID 46910421) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-phenylmethoxyhexan-1-one.

Molecular Properties

Compound Name(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-phenylmethoxyhexan-1-one
PubChem CID46910421
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-phenylmethoxyhexan-1-one
SMILESCCC[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H27NO4S/c1-2-9-20(25)21(27-15-18-12-7-4-8-13-18)22(26)24-19(16-28-23(24)29)14-17-10-5-3-6-11-17/h3-8,10-13,19-21,25H,2,9,14-16H2,1H3/t19-,20+,21+/m0/s1
InChIKeyGOSBFKUEGSTEOX-PWRODBHTSA-N
XLogP3.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(4S)-4-benzyl-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 15349603
(2R,3R)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]butan-1-one
CID 59910084
4-(2-Fluorophenyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid
CID 21715907
4-(4-Fluorophenyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid
CID 21715909
tert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate
CID 90060355
tert-butyl (E,2S,3S)-3-(5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl)-12,12-difluoro-2-hydroxy-2-propylnonadec-4-enoate
CID 118263507
(4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11359016
tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11081442
(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 11100346
(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-prop-2-enoxybutan-1-one
CID 11209867
(2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid
CID 11327197

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-phenylmethoxyhexan-1-one?
The IUPAC name of (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-phenylmethoxyhexan-1-one (CID 46910421) is (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-phenylmethoxyhexan-1-one.
What is the SMILES notation for (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-phenylmethoxyhexan-1-one?
The canonical SMILES for (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-phenylmethoxyhexan-1-one is CCC[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-phenylmethoxyhexan-1-one?
The InChIKey is GOSBFKUEGSTEOX-PWRODBHTSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-2-9-20(25)21(27-15-18-12-7-4-8-13-18)22(26)24-19(16-28-23(24)29)14-17-10-5-3-6-11-17/h3-8,10-13,19-21,25H,2,9,14-16H2,1H3/t19-,20+,21+/m0/s1.
What are the key properties of (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-phenylmethoxyhexan-1-one?
(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-phenylmethoxyhexan-1-one has a molecular weight of 413.54 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-phenylmethoxyhexan-1-one is sourced from PubChem (CID 46910421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).