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

C22H12N2O12 — CID 98546550

IUPAC(4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
SMILESO=C1O[C@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C22H12N2O12/c25-15(9-1-5-11(6-2-9)23(31)32)13-17(27)21(29)35-19(13)20-14(18(28)22(30)36-20)16(26)10-3-7-12(8-4-10)24(33)34/h1-8,13-14,19-20H/t13-,14+,19-,20-/m0/s1
InChIKeyIPGYIDVVHAVPDX-ILWKUFEGSA-N
MW496.34 g/mol
LogP0.79
Rot. Bonds7

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

(4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione (PubChem CID 98546550) has the molecular formula C22H12N2O12 and a molecular weight of 496.34 g/mol. Its IUPAC name is (4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione.

Molecular Properties

Compound Name(4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
PubChem CID98546550
Molecular FormulaC22H12N2O12
Molecular Weight496.34 g/mol
Exact Mass496.04
IUPAC Name(4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
SMILESO=C1O[C@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C22H12N2O12/c25-15(9-1-5-11(6-2-9)23(31)32)13-17(27)21(29)35-19(13)20-14(18(28)22(30)36-20)16(26)10-3-7-12(8-4-10)24(33)34/h1-8,13-14,19-20H/t13-,14+,19-,20-/m0/s1
InChIKeyIPGYIDVVHAVPDX-ILWKUFEGSA-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-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98552270
(4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone
CID 90800279
5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione
CID 788372
1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one
CID 85197093
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
(1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one
CID 132819586
4-nitrobenzoate;vanadium
CID 172712620
[1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone
CID 4520790
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
(4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone
CID 12650827
4-nitro-N'-[(1R)-3-oxo-1H-2-benzofuran-1-yl]benzohydrazide
CID 5390607
(4-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone
CID 15555294

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione?
The IUPAC name of (4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione (CID 98546550) is (4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione.
What is the SMILES notation for (4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione?
The canonical SMILES for (4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-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)c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione?
The InChIKey is IPGYIDVVHAVPDX-ILWKUFEGSA-N. The full InChI is InChI=1S/C22H12N2O12/c25-15(9-1-5-11(6-2-9)23(31)32)13-17(27)21(29)35-19(13)20-14(18(28)22(30)36-20)16(26)10-3-7-12(8-4-10)24(33)34/h1-8,13-14,19-20H/t13-,14+,19-,20-/m0/s1.
What are the key properties of (4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione?
(4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-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-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione is sourced from PubChem (CID 98546550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).