[4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate

C21H16O8 — CID 129260019

IUPAC[4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate
SMILESCOc1ccc(C(=O)c2cc(O)c(OC(=O)c3ccccc3)c(O)c2)c(O)c1O
InChIInChI=1S/C21H16O8/c1-28-16-8-7-13(18(25)19(16)26)17(24)12-9-14(22)20(15(23)10-12)29-21(27)11-5-3-2-4-6-11/h2-10,22-23,25-26H,1H3
InChIKeyONSQYXBCAJOXDU-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.97
Rot. Bonds5

About [4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate

[4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate (PubChem CID 129260019) has the molecular formula C21H16O8 and a molecular weight of 396.35 g/mol. Its IUPAC name is [4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate.

Molecular Properties

Compound Name[4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate
PubChem CID129260019
Molecular FormulaC21H16O8
Molecular Weight396.35 g/mol
Exact Mass396.08
IUPAC Name[4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate
SMILESCOc1ccc(C(=O)c2cc(O)c(OC(=O)c3ccccc3)c(O)c2)c(O)c1O
InChIInChI=1S/C21H16O8/c1-28-16-8-7-13(18(25)19(16)26)17(24)12-9-14(22)20(15(23)10-12)29-21(27)11-5-3-2-4-6-11/h2-10,22-23,25-26H,1H3
InChIKeyONSQYXBCAJOXDU-UHFFFAOYSA-N
XLogP2.97
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone
CID 159803973
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986
(2-benzoyl-4,6-dimethoxyphenyl) benzoate
CID 141250031
(6-acetyl-2,3-dimethoxyphenyl) benzoate
CID 118066026
(2,3-dihydroxy-4-methoxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 19910328
(3-amino-4-methoxyphenyl) benzoate
CID 59041635
methyl 4-benzoyl-3-hydroxybenzoate
CID 132545644
(2,3-dihydroxy-4-methoxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
CID 19910404
(3-ethyl-2-hydroxy-4-methoxyphenyl)-phenylmethanone
CID 18714090
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
methyl 2,3-dihydroxy-4-methoxybenzoate
CID 11694090
(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 59116114

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate?
The IUPAC name of [4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate (CID 129260019) is [4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate.
What is the SMILES notation for [4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate?
The canonical SMILES for [4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate is COc1ccc(C(=O)c2cc(O)c(OC(=O)c3ccccc3)c(O)c2)c(O)c1O.
What is the InChIKey of [4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate?
The InChIKey is ONSQYXBCAJOXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O8/c1-28-16-8-7-13(18(25)19(16)26)17(24)12-9-14(22)20(15(23)10-12)29-21(27)11-5-3-2-4-6-11/h2-10,22-23,25-26H,1H3.
What are the key properties of [4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate?
[4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate has a molecular weight of 396.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydroxy-4-methoxybenzoyl)-2,6-dihydroxyphenyl] benzoate is sourced from PubChem (CID 129260019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).