[3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone

C27H18O9 — CID 172840396

IUPAC[3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone
SMILESO=C(c1ccc(O)c(O)c1)c1ccc(O)c(C(=O)c2ccc(O)c(C(=O)c3ccc(O)c(O)c3)c2)c1
InChIInChI=1S/C27H18O9/c28-19-5-1-13(25(34)15-3-7-21(30)23(32)11-15)9-17(19)26(35)14-2-6-20(29)18(10-14)27(36)16-4-8-22(31)24(33)12-16/h1-12,28-33H
InChIKeyWSFSSOAPALRJEH-UHFFFAOYSA-N
MW486.43 g/mol
LogP3.61
Rot. Bonds6

About [3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone

[3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone (PubChem CID 172840396) has the molecular formula C27H18O9 and a molecular weight of 486.43 g/mol. Its IUPAC name is [3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone
PubChem CID172840396
Molecular FormulaC27H18O9
Molecular Weight486.43 g/mol
Exact Mass486.10
IUPAC Name[3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone
SMILESO=C(c1ccc(O)c(O)c1)c1ccc(O)c(C(=O)c2ccc(O)c(C(=O)c3ccc(O)c(O)c3)c2)c1
InChIInChI=1S/C27H18O9/c28-19-5-1-13(25(34)15-3-7-21(30)23(32)11-15)9-17(19)26(35)14-2-6-20(29)18(10-14)27(36)16-4-8-22(31)24(33)12-16/h1-12,28-33H
InChIKeyWSFSSOAPALRJEH-UHFFFAOYSA-N
XLogP3.61
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 53.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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
(3,4-dihydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone
CID 129260082
2-(3,4-dihydroxybenzoyl)-4,6-dihydroxybenzoic acid
CID 101344973
(3,4-dihydroxyphenyl)-(3-hydroxyphenyl)methanone;(3,4-dihydroxyphenyl)-(4-hydroxyphenyl)methanone
CID 19931686
benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
(3,4-dihydroxyphenyl)-phosphanylmethanone;trihydrochloride
CID 70442762
N-(3,4-dihydroxybenzoyl)-3,4-dihydroxybenzamide
CID 52913696
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
bis(3-tert-butyl-4-hydroxyphenyl)methanone
CID 57066598

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone?
The IUPAC name of [3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone (CID 172840396) is [3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone.
What is the SMILES notation for [3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone?
The canonical SMILES for [3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone is O=C(c1ccc(O)c(O)c1)c1ccc(O)c(C(=O)c2ccc(O)c(C(=O)c3ccc(O)c(O)c3)c2)c1.
What is the InChIKey of [3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone?
The InChIKey is WSFSSOAPALRJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O9/c28-19-5-1-13(25(34)15-3-7-21(30)23(32)11-15)9-17(19)26(35)14-2-6-20(29)18(10-14)27(36)16-4-8-22(31)24(33)12-16/h1-12,28-33H.
What are the key properties of [3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone?
[3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone has a molecular weight of 486.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3,4-dihydroxybenzoyl)-4-hydroxybenzoyl]-4-hydroxyphenyl]-(3,4-dihydroxyphenyl)methanone is sourced from PubChem (CID 172840396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).