(2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone

C13H10O7 — CID 21446297

IUPAC(2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
SMILESO=C(c1cc(O)c(O)c(O)c1)c1cc(O)c(O)cc1O
InChIInChI=1S/C13H10O7/c14-7-4-9(16)8(15)3-6(7)12(19)5-1-10(17)13(20)11(18)2-5/h1-4,14-18,20H
InChIKeyUJRCLQKWHGZVBV-UHFFFAOYSA-N
MW278.22 g/mol
LogP1.15
Rot. Bonds2

About (2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone

(2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone (PubChem CID 21446297) has the molecular formula C13H10O7 and a molecular weight of 278.22 g/mol. Its IUPAC name is (2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone.

Molecular Properties

Compound Name(2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
PubChem CID21446297
Molecular FormulaC13H10O7
Molecular Weight278.22 g/mol
Exact Mass278.04
IUPAC Name(2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
SMILESO=C(c1cc(O)c(O)c(O)c1)c1cc(O)c(O)cc1O
InChIInChI=1S/C13H10O7/c14-7-4-9(16)8(15)3-6(7)12(19)5-1-10(17)13(20)11(18)2-5/h1-4,14-18,20H
InChIKeyUJRCLQKWHGZVBV-UHFFFAOYSA-N
XLogP1.15
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.22
LogP ≤ 51.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone?
The IUPAC name of (2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone (CID 21446297) is (2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone.
What is the SMILES notation for (2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone?
The canonical SMILES for (2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone is O=C(c1cc(O)c(O)c(O)c1)c1cc(O)c(O)cc1O.
What is the InChIKey of (2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone?
The InChIKey is UJRCLQKWHGZVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O7/c14-7-4-9(16)8(15)3-6(7)12(19)5-1-10(17)13(20)11(18)2-5/h1-4,14-18,20H.
What are the key properties of (2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone?
(2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone has a molecular weight of 278.22 g/mol, XLogP of 1.15, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone is sourced from PubChem (CID 21446297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).