(2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione

C27H33NO6 — CID 132557259

IUPAC(2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione
SMILESC[C@@H](C(=O)[C@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C27H33NO6/c1-18(15-33-16-22-12-8-5-9-13-22)24(29)19(2)25(30)20(3)26(31)28-23(17-34-27(28)32)14-21-10-6-4-7-11-21/h4-13,18-20,23-24,29H,14-17H2,1-3H3/t18-,19+,20-,23-,24-/m0/s1
InChIKeyKSQNSYZGDUKLQD-MLNGRUJYSA-N
MW467.56 g/mol
LogP3.63
Rot. Bonds11

About (2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione

(2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione (PubChem CID 132557259) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is (2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione.

Molecular Properties

Compound Name(2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione
PubChem CID132557259
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name(2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione
SMILESC[C@@H](C(=O)[C@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C27H33NO6/c1-18(15-33-16-22-12-8-5-9-13-22)24(29)19(2)25(30)20(3)26(31)28-23(17-34-27(28)32)14-21-10-6-4-7-11-21/h4-13,18-20,23-24,29H,14-17H2,1-3H3/t18-,19+,20-,23-,24-/m0/s1
InChIKeyKSQNSYZGDUKLQD-MLNGRUJYSA-N
XLogP3.63
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10269700
Lansimide 3
CID 85584195
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(3S,4R,5S)-3-hydroxy-5-[(R)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 127037987
(3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 127040411
(3S,4S,5R)-3-hydroxy-5-[(R)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 127040412
(S)-3-((R)-5-(4-Fluorophenyl)-5-hydroxypentanoyl)-4-phenyloxazolidin-2-one
CID 29980403
methyl (3R,4S)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoate
CID 44286259
tert-butyl (4R)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 122223738
tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135062076
(4R,5S)-3-{(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-{2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl}oxiran-2-yl]-3-hydroxy-4-methylpentanoyl}-4-methyl-5-phenyl-1,3-oxazolidin-2-one (non-preferred name)
CID 176541129
(4R)-4-benzyl-3-[(2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 176430323

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione?
The IUPAC name of (2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione (CID 132557259) is (2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione.
What is the SMILES notation for (2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione?
The canonical SMILES for (2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione is C[C@@H](C(=O)[C@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione?
The InChIKey is KSQNSYZGDUKLQD-MLNGRUJYSA-N. The full InChI is InChI=1S/C27H33NO6/c1-18(15-33-16-22-12-8-5-9-13-22)24(29)19(2)25(30)20(3)26(31)28-23(17-34-27(28)32)14-21-10-6-4-7-11-21/h4-13,18-20,23-24,29H,14-17H2,1-3H3/t18-,19+,20-,23-,24-/m0/s1.
What are the key properties of (2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione?
(2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione has a molecular weight of 467.56 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyheptane-1,3-dione is sourced from PubChem (CID 132557259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).