(2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate

C13H10O9 — CID 87490994

IUPAC(2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate
SMILESO=C(Oc1c(O)c(O)c(O)c(O)c1O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H10O9/c14-5-2-1-4(3-6(5)15)13(21)22-12-10(19)8(17)7(16)9(18)11(12)20/h1-3,14-20H
InChIKeyDNAUTMHAESGWAH-UHFFFAOYSA-N
MW310.21 g/mol
LogP0.85
Rot. Bonds2

About (2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate

(2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate (PubChem CID 87490994) has the molecular formula C13H10O9 and a molecular weight of 310.21 g/mol. Its IUPAC name is (2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate
PubChem CID87490994
Molecular FormulaC13H10O9
Molecular Weight310.21 g/mol
Exact Mass310.03
IUPAC Name(2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate
SMILESO=C(Oc1c(O)c(O)c(O)c(O)c1O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H10O9/c14-5-2-1-4(3-6(5)15)13(21)22-12-10(19)8(17)7(16)9(18)11(12)20/h1-3,14-20H
InChIKeyDNAUTMHAESGWAH-UHFFFAOYSA-N
XLogP0.85
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.21
LogP ≤ 50.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate?
The IUPAC name of (2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate (CID 87490994) is (2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate.
What is the SMILES notation for (2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate?
The canonical SMILES for (2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate is O=C(Oc1c(O)c(O)c(O)c(O)c1O)c1ccc(O)c(O)c1.
What is the InChIKey of (2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate?
The InChIKey is DNAUTMHAESGWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O9/c14-5-2-1-4(3-6(5)15)13(21)22-12-10(19)8(17)7(16)9(18)11(12)20/h1-3,14-20H.
What are the key properties of (2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate?
(2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate has a molecular weight of 310.21 g/mol, XLogP of 0.85, 2 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate is sourced from PubChem (CID 87490994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).