(2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate

C15H14O7 — CID 175496611

IUPAC(2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate
SMILESCOc1cccc(OC(=O)c2cc(O)c(O)c(O)c2)c1OC
InChIInChI=1S/C15H14O7/c1-20-11-4-3-5-12(14(11)21-2)22-15(19)8-6-9(16)13(18)10(17)7-8/h3-7,16-18H,1-2H3
InChIKeyJVUKNNAJIMEREK-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.04
Rot. Bonds4

About (2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate

(2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate (PubChem CID 175496611) has the molecular formula C15H14O7 and a molecular weight of 306.27 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate
PubChem CID175496611
Molecular FormulaC15H14O7
Molecular Weight306.27 g/mol
Exact Mass306.07
IUPAC Name(2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate
SMILESCOc1cccc(OC(=O)c2cc(O)c(O)c(O)c2)c1OC
InChIInChI=1S/C15H14O7/c1-20-11-4-3-5-12(14(11)21-2)22-15(19)8-6-9(16)13(18)10(17)7-8/h3-7,16-18H,1-2H3
InChIKeyJVUKNNAJIMEREK-UHFFFAOYSA-N
XLogP2.04
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.04
H-Bond Donors ≤ 53
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3-dimethoxyphenyl) methyl carbonate
CID 19833381
[5-[5-[3-[3-[3-[3-[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
CID 159531570
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
(4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175007012
[2-methoxy-4-(2-methoxy-2-oxoethyl)phenyl] 3,4,5-trihydroxybenzoate
CID 89045538
(2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate
CID 90791517
(2,3-dimethoxyphenyl) 3-aminopropanoate
CID 94259654
(5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane
CID 167592222
4-hydroxy-8-methoxynaphthalene-2-carboxylic acid
CID 58932978
[26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 3,4,5-trihydroxybenzoate
CID 10509131
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326
(2-methoxyphenyl) 3-chloro-4,5-dimethoxybenzoate
CID 26100957

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate?
The IUPAC name of (2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate (CID 175496611) is (2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate.
What is the SMILES notation for (2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate?
The canonical SMILES for (2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate is COc1cccc(OC(=O)c2cc(O)c(O)c(O)c2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate?
The InChIKey is JVUKNNAJIMEREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O7/c1-20-11-4-3-5-12(14(11)21-2)22-15(19)8-6-9(16)13(18)10(17)7-8/h3-7,16-18H,1-2H3.
What are the key properties of (2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate?
(2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate has a molecular weight of 306.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 175496611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).