(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one

C29H35NO6 — CID 122227480

IUPAC(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](O)[C@H](O[C@@H](CCCOCc1ccccc1)C(=C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H35NO6/c1-4-25(31)27(28(32)30-24(20-35-29(30)33)18-22-12-7-5-8-13-22)36-26(21(2)3)16-11-17-34-19-23-14-9-6-10-15-23/h4-10,12-15,24-27,31H,1-2,11,16-20H2,3H3/t24-,25+,26-,27-/m0/s1
InChIKeySWRQJJOPBLUKJX-XUJYPJAKSA-N
MW493.60 g/mol
LogP4.45
Rot. Bonds14

About (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 122227480) has the molecular formula C29H35NO6 and a molecular weight of 493.60 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID122227480
Molecular FormulaC29H35NO6
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](O)[C@H](O[C@@H](CCCOCc1ccccc1)C(=C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H35NO6/c1-4-25(31)27(28(32)30-24(20-35-29(30)33)18-22-12-7-5-8-13-22)36-26(21(2)3)16-11-17-34-19-23-14-9-6-10-15-23/h4-10,12-15,24-27,31H,1-2,11,16-20H2,3H3/t24-,25+,26-,27-/m0/s1
InChIKeySWRQJJOPBLUKJX-XUJYPJAKSA-N
XLogP4.45
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-phenylmethoxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 11222755
(4R)-4-benzyl-3-[(2R)-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one
CID 10318531
(4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
CID 166513975
tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid
CID 161389702
(4R)-4-benzyl-3-[(2S,3R)-2,4-dimethyl-3-trimethylsilyloxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 53470469
(4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11661446
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-prop-2-enyloctanoyl]-1,3-oxazolidin-2-one
CID 11175810
(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102386100
(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
CID 156665880
4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
CID 129245127
(4S)-4-benzyl-3-(5-phenylmethoxypent-2-ynoyl)-1,3-oxazolidin-2-one
CID 10594880
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one (CID 122227480) is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one is C=C[C@@H](O)[C@H](O[C@@H](CCCOCc1ccccc1)C(=C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is SWRQJJOPBLUKJX-XUJYPJAKSA-N. The full InChI is InChI=1S/C29H35NO6/c1-4-25(31)27(28(32)30-24(20-35-29(30)33)18-22-12-7-5-8-13-22)36-26(21(2)3)16-11-17-34-19-23-14-9-6-10-15-23/h4-10,12-15,24-27,31H,1-2,11,16-20H2,3H3/t24-,25+,26-,27-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 493.60 g/mol, XLogP of 4.45, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 122227480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).