(2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone

C13H10O9 — CID 146549793

IUPAC(2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
SMILESO=C(c1cc(O)c(O)c(O)c1)c1c(O)c(O)c(O)c(O)c1O
InChIInChI=1S/C13H10O9/c14-4-1-3(2-5(15)8(4)17)7(16)6-9(18)11(20)13(22)12(21)10(6)19/h1-2,14-15,17-22H
InChIKeyXSAYQXXSJJWGGY-UHFFFAOYSA-N
MW310.21 g/mol
LogP0.56
Rot. Bonds2

About (2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone

(2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone (PubChem CID 146549793) has the molecular formula C13H10O9 and a molecular weight of 310.21 g/mol. Its IUPAC name is (2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone.

Molecular Properties

Compound Name(2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
PubChem CID146549793
Molecular FormulaC13H10O9
Molecular Weight310.21 g/mol
Exact Mass310.03
IUPAC Name(2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
SMILESO=C(c1cc(O)c(O)c(O)c1)c1c(O)c(O)c(O)c(O)c1O
InChIInChI=1S/C13H10O9/c14-4-1-3(2-5(15)8(4)17)7(16)6-9(18)11(20)13(22)12(21)10(6)19/h1-2,14-15,17-22H
InChIKeyXSAYQXXSJJWGGY-UHFFFAOYSA-N
XLogP0.56
TPSA178.91 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.21
LogP ≤ 50.56
H-Bond Donors ≤ 58
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'}

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Related Compounds

(2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 21446297
3,4,5-trihydroxybenzoic acid
CID 370
silane;3,4,5-trihydroxybenzoic acid
CID 174840630
silver;3,4,5-trihydroxybenzoic acid
CID 87285421
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845
CID 173368262
CID 173368262
(2,3-dihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 14094133
(2,3,4,6-tetrahydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
CID 146550128
strontium;hydride;3,4,5-trihydroxybenzoic acid
CID 173029021
silver 3,4,5-trihydroxythiobenzate
CID 158274527
magnesium;hydride;3,4,5-trihydroxybenzoic acid
CID 173071823
bismuthane;copper;3,4,5-trihydroxybenzoic acid
CID 175210163

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone?
The IUPAC name of (2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone (CID 146549793) is (2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone.
What is the SMILES notation for (2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone?
The canonical SMILES for (2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone is O=C(c1cc(O)c(O)c(O)c1)c1c(O)c(O)c(O)c(O)c1O.
What is the InChIKey of (2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone?
The InChIKey is XSAYQXXSJJWGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O9/c14-4-1-3(2-5(15)8(4)17)7(16)6-9(18)11(20)13(22)12(21)10(6)19/h1-2,14-15,17-22H.
What are the key properties of (2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone?
(2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone has a molecular weight of 310.21 g/mol, XLogP of 0.56, 2 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone is sourced from PubChem (CID 146549793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).