[13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate

C25H31NO8 — CID 5084855

IUPAC[13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate
SMILESCC(=O)OC(C(=O)C=CC(=O)CCCCCCO)C(C)C(=O)N1C(=O)OCC1c1ccccc1
InChIInChI=1S/C25H31NO8/c1-17(24(31)26-21(16-33-25(26)32)19-10-6-5-7-11-19)23(34-18(2)28)22(30)14-13-20(29)12-8-3-4-9-15-27/h5-7,10-11,13-14,17,21,23,27H,3-4,8-9,12,15-16H2,1-2H3
InChIKeySGOHUHKXQHXVIA-UHFFFAOYSA-N
MW473.52 g/mol
LogP2.91
Rot. Bonds13

About [13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate

[13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate (PubChem CID 5084855) has the molecular formula C25H31NO8 and a molecular weight of 473.52 g/mol. Its IUPAC name is [13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate.

Molecular Properties

Compound Name[13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate
PubChem CID5084855
Molecular FormulaC25H31NO8
Molecular Weight473.52 g/mol
Exact Mass473.20
IUPAC Name[13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate
SMILESCC(=O)OC(C(=O)C=CC(=O)CCCCCCO)C(C)C(=O)N1C(=O)OCC1c1ccccc1
InChIInChI=1S/C25H31NO8/c1-17(24(31)26-21(16-33-25(26)32)19-10-6-5-7-11-19)23(34-18(2)28)22(30)14-13-20(29)12-8-3-4-9-15-27/h5-7,10-11,13-14,17,21,23,27H,3-4,8-9,12,15-16H2,1-2H3
InChIKeySGOHUHKXQHXVIA-UHFFFAOYSA-N
XLogP2.91
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 52.91
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'}

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Launch Full Analysis

Related Compounds

[(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
[(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
[(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
[(2R,3R)-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate
CID 6709346
[(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
[(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
[(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate
CID 6709490
(4R)-3-[(2R,3S)-3-hydroxy-2-methylnonanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10936532
[1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propyl] acetate
CID 4191010
[(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate
CID 6709303
[10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)dec-5-en-3-yl] acetate
CID 5175886

Frequently Asked Questions

What is the IUPAC name of [13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate?
The IUPAC name of [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) is [13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate.
What is the SMILES notation for [13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate?
The canonical SMILES for [13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate is CC(=O)OC(C(=O)C=CC(=O)CCCCCCO)C(C)C(=O)N1C(=O)OCC1c1ccccc1.
What is the InChIKey of [13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate?
The InChIKey is SGOHUHKXQHXVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO8/c1-17(24(31)26-21(16-33-25(26)32)19-10-6-5-7-11-19)23(34-18(2)28)22(30)14-13-20(29)12-8-3-4-9-15-27/h5-7,10-11,13-14,17,21,23,27H,3-4,8-9,12,15-16H2,1-2H3.
What are the key properties of [13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate?
[13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate has a molecular weight of 473.52 g/mol, XLogP of 2.91, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate is sourced from PubChem (CID 5084855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).