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

C29H39NO4 — CID 25174122

IUPAC(4S)-4-benzyl-3-[(3R)-3-ethyl-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@@](CC)(CCCCCC)[C@@H](O)c1ccc(OC)cc1
InChIInChI=1S/C29H39NO4/c1-5-7-8-12-19-29(6-2,27(31)24-15-17-26(33-4)18-16-24)22(3)30-25(21-34-28(30)32)20-23-13-10-9-11-14-23/h9-11,13-18,25,27,31H,3,5-8,12,19-21H2,1-2,4H3/t25-,27-,29+/m0/s1
InChIKeyUPHIJZBOZZVLAN-MDZVADFISA-N
MW465.63 g/mol
LogP6.67
Rot. Bonds13

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

(4S)-4-benzyl-3-[(3R)-3-ethyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one (PubChem CID 25174122) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(3R)-3-ethyl-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-ethyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one
PubChem CID25174122
Molecular FormulaC29H39NO4
Molecular Weight465.63 g/mol
Exact Mass465.29
IUPAC Name(4S)-4-benzyl-3-[(3R)-3-ethyl-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@@](CC)(CCCCCC)[C@@H](O)c1ccc(OC)cc1
InChIInChI=1S/C29H39NO4/c1-5-7-8-12-19-29(6-2,27(31)24-15-17-26(33-4)18-16-24)22(3)30-25(21-34-28(30)32)20-23-13-10-9-11-14-23/h9-11,13-18,25,27,31H,3,5-8,12,19-21H2,1-2,4H3/t25-,27-,29+/m0/s1
InChIKeyUPHIJZBOZZVLAN-MDZVADFISA-N
XLogP6.67
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 56.67
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-ethyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(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
(4S)-3-[(2S)-2-azido-2-(4-methoxyphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10546847
(4R)-4-benzyl-3-octanoyl-1,3-oxazolidin-2-one
CID 10286343
(4R)-4-benzyl-3-undecanoyl-1,3-oxazolidin-2-one
CID 71349223
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
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-prop-2-enyloctanoyl]-1,3-oxazolidin-2-one
CID 11175810
(4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 90320710
(4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 134583905

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(3R)-3-ethyl-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-ethyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one (CID 25174122) is (4S)-4-benzyl-3-[(3R)-3-ethyl-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-ethyl-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-ethyl-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@@](CC)(CCCCCC)[C@@H](O)c1ccc(OC)cc1.
What is the InChIKey of (4S)-4-benzyl-3-[(3R)-3-ethyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one?
The InChIKey is UPHIJZBOZZVLAN-MDZVADFISA-N. The full InChI is InChI=1S/C29H39NO4/c1-5-7-8-12-19-29(6-2,27(31)24-15-17-26(33-4)18-16-24)22(3)30-25(21-34-28(30)32)20-23-13-10-9-11-14-23/h9-11,13-18,25,27,31H,3,5-8,12,19-21H2,1-2,4H3/t25-,27-,29+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(3R)-3-ethyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(3R)-3-ethyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one has a molecular weight of 465.63 g/mol, XLogP of 6.67, 13 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-ethyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 25174122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).