(3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate

C13H16O8 — CID 118481877

IUPAC(3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate
SMILESO=C(OC1CC(O)C(O)C(O)C1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H16O8/c14-7-1-5(2-8(15)11(7)18)13(20)21-6-3-9(16)12(19)10(17)4-6/h1-2,6,9-10,12,14-19H,3-4H2
InChIKeyAQZNOIZBVYOOER-UHFFFAOYSA-N
MW300.26 g/mol
LogP-0.79
Rot. Bonds2

About (3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate

(3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate (PubChem CID 118481877) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is (3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name(3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate
PubChem CID118481877
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Name(3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate
SMILESO=C(OC1CC(O)C(O)C(O)C1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H16O8/c14-7-1-5(2-8(15)11(7)18)13(20)21-6-3-9(16)12(19)10(17)4-6/h1-2,6,9-10,12,14-19H,3-4H2
InChIKeyAQZNOIZBVYOOER-UHFFFAOYSA-N
XLogP-0.79
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.26
LogP ≤ 5-0.79
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 (3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate?
The IUPAC name of (3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate (CID 118481877) is (3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate.
What is the SMILES notation for (3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate?
The canonical SMILES for (3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate is O=C(OC1CC(O)C(O)C(O)C1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of (3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate?
The InChIKey is AQZNOIZBVYOOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O8/c14-7-1-5(2-8(15)11(7)18)13(20)21-6-3-9(16)12(19)10(17)4-6/h1-2,6,9-10,12,14-19H,3-4H2.
What are the key properties of (3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate?
(3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate has a molecular weight of 300.26 g/mol, XLogP of -0.79, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 118481877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).