(4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione

C22H12N2O12 — CID 98552270

IUPAC(4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
SMILESO=C1O[C@@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C22H12N2O12/c25-15(9-3-1-5-11(7-9)23(31)32)13-17(27)21(29)35-19(13)20-14(18(28)22(30)36-20)16(26)10-4-2-6-12(8-10)24(33)34/h1-8,13-14,19-20H/t13-,14+,19+,20-
InChIKeyROKGYYIXNIIKHG-GOFCXKROSA-N
MW496.34 g/mol
LogP0.79
Rot. Bonds7

About (4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione

(4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione (PubChem CID 98552270) has the molecular formula C22H12N2O12 and a molecular weight of 496.34 g/mol. Its IUPAC name is (4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione.

Molecular Properties

Compound Name(4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
PubChem CID98552270
Molecular FormulaC22H12N2O12
Molecular Weight496.34 g/mol
Exact Mass496.04
IUPAC Name(4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
SMILESO=C1O[C@@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C22H12N2O12/c25-15(9-3-1-5-11(7-9)23(31)32)13-17(27)21(29)35-19(13)20-14(18(28)22(30)36-20)16(26)10-4-2-6-12(8-10)24(33)34/h1-8,13-14,19-20H/t13-,14+,19+,20-
InChIKeyROKGYYIXNIIKHG-GOFCXKROSA-N
XLogP0.79
TPSA207.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.34
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98546550
(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
CID 14468067
3-nitrobenzoyl iodide
CID 87511250
2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid
CID 23458570
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
1-(3-nitrophenyl)ethenol
CID 12600881
(4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone
CID 88610655
3,4-dihydro-2H-chromen-4-yl-(3-nitrophenyl)methanone
CID 63709388
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
benzoyl bromide;1,3-dinitrobenzene
CID 174634067

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione?
The IUPAC name of (4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione (CID 98552270) is (4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione.
What is the SMILES notation for (4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione?
The canonical SMILES for (4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione is O=C1O[C@@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of (4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione?
The InChIKey is ROKGYYIXNIIKHG-GOFCXKROSA-N. The full InChI is InChI=1S/C22H12N2O12/c25-15(9-3-1-5-11(7-9)23(31)32)13-17(27)21(29)35-19(13)20-14(18(28)22(30)36-20)16(26)10-4-2-6-12(8-10)24(33)34/h1-8,13-14,19-20H/t13-,14+,19+,20-.
What are the key properties of (4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione?
(4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione has a molecular weight of 496.34 g/mol, XLogP of 0.79, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione is sourced from PubChem (CID 98552270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).