(3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone

C13H10O6 — CID 129260082

IUPAC(3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone
SMILESO=C(c1ccc(O)c(O)c1)c1c(O)ccc(O)c1O
InChIInChI=1S/C13H10O6/c14-7-2-1-6(5-10(7)17)12(18)11-8(15)3-4-9(16)13(11)19/h1-5,14-17,19H
InChIKeyCAVWXRWONGFONI-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.45
Rot. Bonds2

About (3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone

(3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone (PubChem CID 129260082) has the molecular formula C13H10O6 and a molecular weight of 262.22 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone
PubChem CID129260082
Molecular FormulaC13H10O6
Molecular Weight262.22 g/mol
Exact Mass262.05
IUPAC Name(3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone
SMILESO=C(c1ccc(O)c(O)c1)c1c(O)ccc(O)c1O
InChIInChI=1S/C13H10O6/c14-7-2-1-6(5-10(7)17)12(18)11-8(15)3-4-9(16)13(11)19/h1-5,14-17,19H
InChIKeyCAVWXRWONGFONI-UHFFFAOYSA-N
XLogP1.45
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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Related Compounds

[3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone
CID 172840396
(4-bromophenyl)-(3,4-dihydroxyphenyl)methanone
CID 23509276
(3,4-difluorophenyl)-(3,4-dihydroxyphenyl)methanone
CID 117000378
(3,4-dihydroxyphenyl)-(3-hydroxyphenyl)methanone
CID 19931688
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
benzene;3,4-dihydroxybenzoic acid
CID 175073097
(2,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone
CID 57131644
2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid
CID 101344973
(3,4-dihydroxyphenyl)-phosphanylmethanone;trihydrochloride
CID 70442762
N-(3,4-dihydroxybenzoyl)-3,4-dihydroxybenzamide
CID 52913696
(3,4-dihydroxyphenyl)-(3-hydroxyphenyl)methanone;(3,4-dihydroxyphenyl)-(4-hydroxyphenyl)methanone
CID 19931686
3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid
CID 67235980

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone?
The IUPAC name of (3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone (CID 129260082) is (3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone.
What is the SMILES notation for (3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone?
The canonical SMILES for (3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone is O=C(c1ccc(O)c(O)c1)c1c(O)ccc(O)c1O.
What is the InChIKey of (3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone?
The InChIKey is CAVWXRWONGFONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O6/c14-7-2-1-6(5-10(7)17)12(18)11-8(15)3-4-9(16)13(11)19/h1-5,14-17,19H.
What are the key properties of (3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone?
(3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone has a molecular weight of 262.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone is sourced from PubChem (CID 129260082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).