1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one

C31H24N2O10 — CID 124931016

IUPAC1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one
SMILESO=C(c1ccccc1)[C@@H](O)[C@H]1O[C@@H](n2cc([N+](=O)[O-])ccc2=O)[C@@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C31H24N2O10/c34-23-17-16-22(33(41)42)18-32(23)29-31(40,27(38)21-14-8-3-9-15-21)30(39,26(37)20-12-6-2-7-13-20)28(43-29)25(36)24(35)19-10-4-1-5-11-19/h1-18,25,28-29,36,39-40H/t25-,28-,29-,30-,31+/m1/s1
InChIKeyUBYDGXBXVIULTM-FCLMYRLYSA-N
MW584.54 g/mol
LogP2.13
Rot. Bonds9

About 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one

1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one (PubChem CID 124931016) has the molecular formula C31H24N2O10 and a molecular weight of 584.54 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one
PubChem CID124931016
Molecular FormulaC31H24N2O10
Molecular Weight584.54 g/mol
Exact Mass584.14
IUPAC Name1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one
SMILESO=C(c1ccccc1)[C@@H](O)[C@H]1O[C@@H](n2cc([N+](=O)[O-])ccc2=O)[C@@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C31H24N2O10/c34-23-17-16-22(33(41)42)18-32(23)29-31(40,27(38)21-14-8-3-9-15-21)30(39,26(37)20-12-6-2-7-13-20)28(43-29)25(36)24(35)19-10-4-1-5-11-19/h1-18,25,28-29,36,39-40H/t25-,28-,29-,30-,31+/m1/s1
InChIKeyUBYDGXBXVIULTM-FCLMYRLYSA-N
XLogP2.13
TPSA186.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 154221957
2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
CID 66757960
2-[(2R,3R,4R)-3,4-dibenzoyl-3,4,6-trihydroxy-6-isothiocyanatooxan-2-yl]-2-hydroxy-1-phenylethanone
CID 18607430
[(2R,3R,4R,5S)-2,4-dibenzoyl-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypofluorite
CID 174859945
2-[(2R,3S,4R,5R)-3-acetyl-5-bromo-4-fluoro-3-hydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 57072530
3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid
CID 101026195
2-chloro-2-(4-nitrophenyl)-1-phenylethanone
CID 12546973
2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 12727858
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
1-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]-5-nitropyridin-2-one
CID 7716041
1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one
CID 96998510
[(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate
CID 102461634

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one?
The IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one (CID 124931016) is 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one is O=C(c1ccccc1)[C@@H](O)[C@H]1O[C@@H](n2cc([N+](=O)[O-])ccc2=O)[C@@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one?
The InChIKey is UBYDGXBXVIULTM-FCLMYRLYSA-N. The full InChI is InChI=1S/C31H24N2O10/c34-23-17-16-22(33(41)42)18-32(23)29-31(40,27(38)21-14-8-3-9-15-21)30(39,26(37)20-12-6-2-7-13-20)28(43-29)25(36)24(35)19-10-4-1-5-11-19/h1-18,25,28-29,36,39-40H/t25-,28-,29-,30-,31+/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one?
1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one has a molecular weight of 584.54 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3,4-dibenzoyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxo-2-phenylethyl]oxolan-2-yl]-5-nitropyridin-2-one is sourced from PubChem (CID 124931016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).