(4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one

C31H43NO4 — CID 25174125

IUPAC(4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one
SMILESC=C(N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@](CCCC)(CCCCCC)[C@@H](O)c1ccc(OC)cc1
InChIInChI=1S/C31H43NO4/c1-5-7-9-13-21-31(20-8-6-2,29(33)26-16-18-28(35-4)19-17-26)24(3)32-27(23-36-30(32)34)22-25-14-11-10-12-15-25/h10-12,14-19,27,29,33H,3,5-9,13,20-23H2,1-2,4H3/t27-,29-,31+/m0/s1
InChIKeySBOMBXAUGNFXQL-DEDOGFMKSA-N
MW493.69 g/mol
LogP7.45
Rot. Bonds15

About (4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one (PubChem CID 25174125) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one
PubChem CID25174125
Molecular FormulaC31H43NO4
Molecular Weight493.69 g/mol
Exact Mass493.32
IUPAC Name(4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one
SMILESC=C(N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@](CCCC)(CCCCCC)[C@@H](O)c1ccc(OC)cc1
InChIInChI=1S/C31H43NO4/c1-5-7-9-13-21-31(20-8-6-2,29(33)26-16-18-28(35-4)19-17-26)24(3)32-27(23-36-30(32)34)22-25-14-11-10-12-15-25/h10-12,14-19,27,29,33H,3,5-9,13,20-23H2,1-2,4H3/t27-,29-,31+/m0/s1
InChIKeySBOMBXAUGNFXQL-DEDOGFMKSA-N
XLogP7.45
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[(3R)-3-ethyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one
CID 25174122
(4S)-3-[(2S)-2-azido-2-(4-methoxyphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10546847
(4R)-4-benzyl-3-undecanoyl-1,3-oxazolidin-2-one
CID 71349223
(4R)-4-benzyl-3-octanoyl-1,3-oxazolidin-2-one
CID 10286343
4-benzyl-3-(2-methyldecanoyl)-1,3-oxazolidin-2-one
CID 74430125
4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
CID 129245127
(4R)-4-benzyl-3-[(2R)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetyl]-1,3-oxazolidin-2-one
CID 69073753
(4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one
CID 177137787
(4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 118550949
(4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 90320710
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-prop-2-enyloctanoyl]-1,3-oxazolidin-2-one
CID 11175810
[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate
CID 102175288

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one (CID 25174125) is (4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one is C=C(N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@](CCCC)(CCCCCC)[C@@H](O)c1ccc(OC)cc1.
What is the InChIKey of (4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one?
The InChIKey is SBOMBXAUGNFXQL-DEDOGFMKSA-N. The full InChI is InChI=1S/C31H43NO4/c1-5-7-9-13-21-31(20-8-6-2,29(33)26-16-18-28(35-4)19-17-26)24(3)32-27(23-36-30(32)34)22-25-14-11-10-12-15-25/h10-12,14-19,27,29,33H,3,5-9,13,20-23H2,1-2,4H3/t27-,29-,31+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one has a molecular weight of 493.69 g/mol, XLogP of 7.45, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 25174125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).