ethyl 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate

C14H12O6 — CID 11471374

IUPACethyl 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCOC(=O)c1cc(=O)c(O)c2cc(O)c(O)cc2c1
InChIInChI=1S/C14H12O6/c1-2-20-14(19)8-3-7-4-10(15)11(16)6-9(7)13(18)12(17)5-8/h3-6,15-16H,2H2,1H3,(H,17,18)
InChIKeyGTPROVBMMOQGSS-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.49
Rot. Bonds2

About ethyl 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate

ethyl 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 11471374) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is ethyl 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID11471374
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Nameethyl 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCOC(=O)c1cc(=O)c(O)c2cc(O)c(O)cc2c1
InChIInChI=1S/C14H12O6/c1-2-20-14(19)8-3-7-4-10(15)11(16)6-9(7)13(18)12(17)5-8/h3-6,15-16H,2H2,1H3,(H,17,18)
InChIKeyGTPROVBMMOQGSS-UHFFFAOYSA-N
XLogP1.49
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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CID 12039
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CID 5460312
Ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 118722285
Methyl 4,6-dihydroxy-2-methyl-5-oxo-cyclohepta-1,3,6-triene-1-carboxylate
CID 124132290
Viticolin B
CID 51350070
Alcanivorone
CID 10353048
2,3,8-Trihydroxy-9-oxo-9H-benzocycloheptene-6-carboxylic acid methyl ester
CID 11369024
2,3,8-Trihydroxy-9-oxo-9H-benzocycloheptene-6-carboxylic acid
CID 11459297
3-(1-Carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
CID 306
Methyl 4,6,7-trihydroxy-2-methyl-5-oxo-cyclohepta-1,3,6-triene-1-carboxylate
CID 124132279
Goupiolone A
CID 10423557

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of ethyl 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate (CID 11471374) is ethyl 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for ethyl 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for ethyl 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate is CCOC(=O)c1cc(=O)c(O)c2cc(O)c(O)cc2c1.
What is the InChIKey of ethyl 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is GTPROVBMMOQGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-2-20-14(19)8-3-7-4-10(15)11(16)6-9(7)13(18)12(17)5-8/h3-6,15-16H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
ethyl 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 276.24 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 11471374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).