(3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid

C14H14O9 — CID 10449030

IUPAC(3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C14H14O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h2-4,9-10,12,15-19H,1H2,(H,20,21)/t9-,10-,12+/m1/s1
InChIKeyCFCRCJAHPCJZLP-FOGDFJRCSA-N
MW326.26 g/mol
LogP-0.53
Rot. Bonds3

About (3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid

(3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid (PubChem CID 10449030) has the molecular formula C14H14O9 and a molecular weight of 326.26 g/mol. Its IUPAC name is (3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid
PubChem CID10449030
Molecular FormulaC14H14O9
Molecular Weight326.26 g/mol
Exact Mass326.06
IUPAC Name(3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C14H14O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h2-4,9-10,12,15-19H,1H2,(H,20,21)/t9-,10-,12+/m1/s1
InChIKeyCFCRCJAHPCJZLP-FOGDFJRCSA-N
XLogP-0.53
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.26
LogP ≤ 5-0.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid (CID 10449030) is (3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid is O=C(O)C1=C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid?
The InChIKey is CFCRCJAHPCJZLP-FOGDFJRCSA-N. The full InChI is InChI=1S/C14H14O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h2-4,9-10,12,15-19H,1H2,(H,20,21)/t9-,10-,12+/m1/s1.
What are the key properties of (3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid?
(3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid has a molecular weight of 326.26 g/mol, XLogP of -0.53, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 10449030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).