(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one

C17H23NO4S — CID 134971228

IUPAC(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one
SMILESCC(C)[C@H]1COC(=S)N1C(=O)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C17H23NO4S/c1-12(2)15-11-22-17(23)18(15)16(20)8-14(19)10-21-9-13-6-4-3-5-7-13/h3-7,12,14-15,19H,8-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyIOJDKOXGKVDGMG-HUUCEWRRSA-N
MW337.44 g/mol
LogP2.12
Rot. Bonds7

About (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one

(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one (PubChem CID 134971228) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one
PubChem CID134971228
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one
SMILESCC(C)[C@H]1COC(=S)N1C(=O)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C17H23NO4S/c1-12(2)15-11-22-17(23)18(15)16(20)8-14(19)10-21-9-13-6-4-3-5-7-13/h3-7,12,14-15,19H,8-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyIOJDKOXGKVDGMG-HUUCEWRRSA-N
XLogP2.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.12
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,5S)-1-benzyl-5-hydroxy-4-phenylmethoxypyrrolidin-2-one
CID 10851542
(4S)-3-[(2R)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 58946055
(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
Methyl 2-[1-(3-hydroxy-4-phenylmethoxybutanoyl)pyrrolidin-2-yl]acetate
CID 127267504
(4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11359016
(4R,5S)-3-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11011287
(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
(4R,5S)-3-((2R,3S,4S)-3-Hydroxy-2,4-dimethylhept-6-enoyl)-4-methyl-5-phenyloxazolidin-2-one
CID 11438952
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one
CID 11504613
(4R,5S)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 12684921
(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methylpent-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 14035577

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one?
The IUPAC name of (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one (CID 134971228) is (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one.
What is the SMILES notation for (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one?
The canonical SMILES for (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one is CC(C)[C@H]1COC(=S)N1C(=O)C[C@@H](O)COCc1ccccc1.
What is the InChIKey of (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one?
The InChIKey is IOJDKOXGKVDGMG-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12(2)15-11-22-17(23)18(15)16(20)8-14(19)10-21-9-13-6-4-3-5-7-13/h3-7,12,14-15,19H,8-11H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one?
(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one has a molecular weight of 337.44 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]butan-1-one is sourced from PubChem (CID 134971228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).