(2R)-2-[(1S)-1,2-dihydroxy-3-(3-nitrophenyl)cyclopropyl]-3,4-dihydroxy-2H-furan-5-one

C13H11NO8 — CID 70122480

IUPAC(2R)-2-[(1S)-1,2-dihydroxy-3-(3-nitrophenyl)cyclopropyl]-3,4-dihydroxy-2H-furan-5-one
SMILESO=C1O[C@H]([C@@]2(O)C(O)C2c2cccc([N+](=O)[O-])c2)C(O)=C1O
InChIInChI=1S/C13H11NO8/c15-8-9(16)12(18)22-11(8)13(19)7(10(13)17)5-2-1-3-6(4-5)14(20)21/h1-4,7,10-11,15-17,19H/t7?,10?,11-,13-/m0/s1
InChIKeyXXBJIKMDPDSHRY-HDXORGAJSA-N
MW309.23 g/mol
LogP0.04
Rot. Bonds3

About (2R)-2-[(1S)-1,2-dihydroxy-3-(3-nitrophenyl)cyclopropyl]-3,4-dihydroxy-2H-furan-5-one

(2R)-2-[(1S)-1,2-dihydroxy-3-(3-nitrophenyl)cyclopropyl]-3,4-dihydroxy-2H-furan-5-one (PubChem CID 70122480) has the molecular formula C13H11NO8 and a molecular weight of 309.23 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxy-3-(3-nitrophenyl)cyclopropyl]-3,4-dihydroxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxy-3-(3-nitrophenyl)cyclopropyl]-3,4-dihydroxy-2H-furan-5-one
PubChem CID70122480
Molecular FormulaC13H11NO8
Molecular Weight309.23 g/mol
Exact Mass309.05
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxy-3-(3-nitrophenyl)cyclopropyl]-3,4-dihydroxy-2H-furan-5-one
SMILESO=C1O[C@H]([C@@]2(O)C(O)C2c2cccc([N+](=O)[O-])c2)C(O)=C1O
InChIInChI=1S/C13H11NO8/c15-8-9(16)12(18)22-11(8)13(19)7(10(13)17)5-2-1-3-6(4-5)14(20)21/h1-4,7,10-11,15-17,19H/t7?,10?,11-,13-/m0/s1
InChIKeyXXBJIKMDPDSHRY-HDXORGAJSA-N
XLogP0.04
TPSA150.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(3-nitrophenyl)-1,3-dioxole
CID 141349380
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
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CID 3068265
(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione
CID 7113811
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794
3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one
CID 10979935
(4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98552270
6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
CID 157444606
2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol
CID 158773048
[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 11230992
2-(3-nitrophenyl)oxolan-3-amine
CID 79365956
(2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one
CID 93144630

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxy-3-(3-nitrophenyl)cyclopropyl]-3,4-dihydroxy-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxy-3-(3-nitrophenyl)cyclopropyl]-3,4-dihydroxy-2H-furan-5-one (CID 70122480) is (2R)-2-[(1S)-1,2-dihydroxy-3-(3-nitrophenyl)cyclopropyl]-3,4-dihydroxy-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxy-3-(3-nitrophenyl)cyclopropyl]-3,4-dihydroxy-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxy-3-(3-nitrophenyl)cyclopropyl]-3,4-dihydroxy-2H-furan-5-one is O=C1O[C@H]([C@@]2(O)C(O)C2c2cccc([N+](=O)[O-])c2)C(O)=C1O.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxy-3-(3-nitrophenyl)cyclopropyl]-3,4-dihydroxy-2H-furan-5-one?
The InChIKey is XXBJIKMDPDSHRY-HDXORGAJSA-N. The full InChI is InChI=1S/C13H11NO8/c15-8-9(16)12(18)22-11(8)13(19)7(10(13)17)5-2-1-3-6(4-5)14(20)21/h1-4,7,10-11,15-17,19H/t7?,10?,11-,13-/m0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxy-3-(3-nitrophenyl)cyclopropyl]-3,4-dihydroxy-2H-furan-5-one?
(2R)-2-[(1S)-1,2-dihydroxy-3-(3-nitrophenyl)cyclopropyl]-3,4-dihydroxy-2H-furan-5-one has a molecular weight of 309.23 g/mol, XLogP of 0.04, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxy-3-(3-nitrophenyl)cyclopropyl]-3,4-dihydroxy-2H-furan-5-one is sourced from PubChem (CID 70122480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).