(1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

C14H14N2O11 — CID 25158041

IUPAC(1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESO=C(O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O11/c17-9-4-14(22,13(20)21)5-10(11(9)18)27-12(19)6-1-7(15(23)24)3-8(2-6)16(25)26/h1-3,9-11,17-18,22H,4-5H2,(H,20,21)/t9-,10-,11-,14+/m1/s1
InChIKeyGOBWDYUBPOZGPF-BIAAXOCRSA-N
MW386.27 g/mol
LogP-0.64
Rot. Bonds5

About (1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

(1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 25158041) has the molecular formula C14H14N2O11 and a molecular weight of 386.27 g/mol. Its IUPAC name is (1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
PubChem CID25158041
Molecular FormulaC14H14N2O11
Molecular Weight386.27 g/mol
Exact Mass386.06
IUPAC Name(1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESO=C(O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O11/c17-9-4-14(22,13(20)21)5-10(11(9)18)27-12(19)6-1-7(15(23)24)3-8(2-6)16(25)26/h1-3,9-11,17-18,22H,4-5H2,(H,20,21)/t9-,10-,11-,14+/m1/s1
InChIKeyGOBWDYUBPOZGPF-BIAAXOCRSA-N
XLogP-0.64
TPSA210.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
CID 102426611
trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 172869856
(4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate
CID 4259349
[(3R,4R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 3,5-dinitrobenzoate
CID 45033559
(3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 71592173
[(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate
CID 101076184
[6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate
CID 611290
(1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 172869875
(1S,3R,4S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 5318529
(3R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 90835443
[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
CID 87322842
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 10687709

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid (CID 25158041) is (1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid is O=C(O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The InChIKey is GOBWDYUBPOZGPF-BIAAXOCRSA-N. The full InChI is InChI=1S/C14H14N2O11/c17-9-4-14(22,13(20)21)5-10(11(9)18)27-12(19)6-1-7(15(23)24)3-8(2-6)16(25)26/h1-3,9-11,17-18,22H,4-5H2,(H,20,21)/t9-,10-,11-,14+/m1/s1.
What are the key properties of (1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
(1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 386.27 g/mol, XLogP of -0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 25158041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).