[(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate

C24H29NO8 — CID 6709219

IUPAC[(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)C=CC(=O)CCCCO)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C24H29NO8/c1-16(22(33-17(2)27)21(29)12-11-20(28)10-6-7-13-26)23(30)25-19(15-32-24(25)31)14-18-8-4-3-5-9-18/h3-5,8-9,11-12,16,19,22,26H,6-7,10,13-15H2,1-2H3/t16-,19-,22-/m1/s1
InChIKeyPYQWUOUTABBXLW-ZWDAVXSWSA-N
MW459.50 g/mol
LogP2.00
Rot. Bonds12

About [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate

[(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate (PubChem CID 6709219) has the molecular formula C24H29NO8 and a molecular weight of 459.50 g/mol. Its IUPAC name is [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate
PubChem CID6709219
Molecular FormulaC24H29NO8
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Name[(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)C=CC(=O)CCCCO)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C24H29NO8/c1-16(22(33-17(2)27)21(29)12-11-20(28)10-6-7-13-26)23(30)25-19(15-32-24(25)31)14-18-8-4-3-5-9-18/h3-5,8-9,11-12,16,19,22,26H,6-7,10,13-15H2,1-2H3/t16-,19-,22-/m1/s1
InChIKeyPYQWUOUTABBXLW-ZWDAVXSWSA-N
XLogP2.00
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate
CID 5084855
[(2R,3R)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[2-(2-hydroxyethoxy)ethoxy]-1,4,7-trioxodec-5-en-3-yl] acetate
CID 6709255
[(2S,3S)-2-benzyl-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate
CID 6668045
[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
CID 5056546
[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17-hydroxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxoheptadec-5-en-3-yl] acetate
CID 3360595
[(2R,3R)-17-hydroxy-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]heptadec-5-en-3-yl] acetate
CID 6709358
(4R)-4-benzyl-3-[(2S,3R)-2,4-dimethyl-3-trimethylsilyloxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 53470469
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
[(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate
CID 6709405
[2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate
CID 3333316
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4S)-4-benzyl-3-[(2S,3R,4E,6Z)-3-hydroxy-7-iodo-2,6-dimethylhepta-4,6-dienoyl]-1,3-oxazolidin-2-one
CID 135017576

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate?
The IUPAC name of [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate (CID 6709219) is [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate?
The canonical SMILES for [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate is CC(=O)O[C@@H](C(=O)C=CC(=O)CCCCO)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate?
The InChIKey is PYQWUOUTABBXLW-ZWDAVXSWSA-N. The full InChI is InChI=1S/C24H29NO8/c1-16(22(33-17(2)27)21(29)12-11-20(28)10-6-7-13-26)23(30)25-19(15-32-24(25)31)14-18-8-4-3-5-9-18/h3-5,8-9,11-12,16,19,22,26H,6-7,10,13-15H2,1-2H3/t16-,19-,22-/m1/s1.
What are the key properties of [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate?
[(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate has a molecular weight of 459.50 g/mol, XLogP of 2.00, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate is sourced from PubChem (CID 6709219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).