methyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate

C14H12O7 — CID 5306188

IUPACmethyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1
InChIInChI=1S/C14H12O7/c1-20-9-5-6-3-7(14(19)21-2)4-8(15)11(16)10(6)13(18)12(9)17/h3-5,17-18H,1-2H3,(H,15,16)
InChIKeySJWDPQWJAGOLBQ-UHFFFAOYSA-N
MW292.24 g/mol
LogP1.11
Rot. Bonds2

About methyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate

methyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 5306188) has the molecular formula C14H12O7 and a molecular weight of 292.24 g/mol. Its IUPAC name is methyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID5306188
Molecular FormulaC14H12O7
Molecular Weight292.24 g/mol
Exact Mass292.06
IUPAC Namemethyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1
InChIInChI=1S/C14H12O7/c1-20-9-5-6-3-7(14(19)21-2)4-8(15)11(16)10(6)13(18)12(9)17/h3-5,17-18H,1-2H3,(H,15,16)
InChIKeySJWDPQWJAGOLBQ-UHFFFAOYSA-N
XLogP1.11
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 51.11
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'}

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Related Compounds

methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate
CID 143917045
methyl 4-hydroxy-3-iodo-5-methoxybenzoate
CID 53426739
6-(3,4,6-trihydroxy-8-methoxycarbonyl-5-oxobenzo[7]annulen-2-yl)oxyhexanoic acid
CID 152775823
methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate
CID 73013836
methyl 4-hydroxy-3-(1-hydroxyethyl)-5-methoxybenzoate
CID 117325019
methyl 5,7-dimethoxy-4-propan-2-yloxynaphthalene-2-carboxylate
CID 10040709
methyl 4-hydroxy-5,6,8-trimethoxynaphthalene-2-carboxylate
CID 11358292
methyl 3-[1-(aminomethyl)cyclopentyl]-4-hydroxy-5-methoxybenzoate
CID 117447945
methyl 6-(dimethylamino)-4-methoxynaphthalene-2-carboxylate
CID 73013849
dimethyl 6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 10494700
methyl 4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 18981335
3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
CID 117453460

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of methyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate (CID 5306188) is methyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for methyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for methyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate is COC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1.
What is the InChIKey of methyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is SJWDPQWJAGOLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O7/c1-20-9-5-6-3-7(14(19)21-2)4-8(15)11(16)10(6)13(18)12(9)17/h3-5,17-18H,1-2H3,(H,15,16).
What are the key properties of methyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate?
methyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 292.24 g/mol, XLogP of 1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 5306188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).