(1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid

C15H15NO5 — CID 11231562

IUPAC(1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid
SMILESN#Cc1ccc(CO[C@@]2(C(=O)O)C=C[C@@H](O)[C@H](O)C2)cc1
InChIInChI=1S/C15H15NO5/c16-8-10-1-3-11(4-2-10)9-21-15(14(19)20)6-5-12(17)13(18)7-15/h1-6,12-13,17-18H,7,9H2,(H,19,20)/t12-,13-,15+/m1/s1
InChIKeyWXNVQPLMGBVJEG-NFAWXSAZSA-N
MW289.29 g/mol
LogP0.58
Rot. Bonds4

About (1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid

(1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid (PubChem CID 11231562) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is (1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid
PubChem CID11231562
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name(1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid
SMILESN#Cc1ccc(CO[C@@]2(C(=O)O)C=C[C@@H](O)[C@H](O)C2)cc1
InChIInChI=1S/C15H15NO5/c16-8-10-1-3-11(4-2-10)9-21-15(14(19)20)6-5-12(17)13(18)7-15/h1-6,12-13,17-18H,7,9H2,(H,19,20)/t12-,13-,15+/m1/s1
InChIKeyWXNVQPLMGBVJEG-NFAWXSAZSA-N
XLogP0.58
TPSA110.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid (CID 11231562) is (1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid is N#Cc1ccc(CO[C@@]2(C(=O)O)C=C[C@@H](O)[C@H](O)C2)cc1.
What is the InChIKey of (1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid?
The InChIKey is WXNVQPLMGBVJEG-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H15NO5/c16-8-10-1-3-11(4-2-10)9-21-15(14(19)20)6-5-12(17)13(18)7-15/h1-6,12-13,17-18H,7,9H2,(H,19,20)/t12-,13-,15+/m1/s1.
What are the key properties of (1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid?
(1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-1-[(4-cyanophenyl)methoxy]-4,5-dihydroxycyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 11231562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).