methyl 3,4-diacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate

C17H14O8 — CID 11988955

IUPACmethyl 3,4-diacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(=O)c(O)c2c(OC(C)=O)c(OC(C)=O)ccc2c1
InChIInChI=1S/C17H14O8/c1-8(18)24-13-5-4-10-6-11(17(22)23-3)7-12(20)15(21)14(10)16(13)25-9(2)19/h4-7H,1-3H3,(H,20,21)
InChIKeyQXEOJNJPRDWBBZ-UHFFFAOYSA-N
MW346.29 g/mol
LogP1.54
Rot. Bonds3

About methyl 3,4-diacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate

methyl 3,4-diacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 11988955) has the molecular formula C17H14O8 and a molecular weight of 346.29 g/mol. Its IUPAC name is methyl 3,4-diacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-diacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID11988955
Molecular FormulaC17H14O8
Molecular Weight346.29 g/mol
Exact Mass346.07
IUPAC Namemethyl 3,4-diacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(=O)c(O)c2c(OC(C)=O)c(OC(C)=O)ccc2c1
InChIInChI=1S/C17H14O8/c1-8(18)24-13-5-4-10-6-11(17(22)23-3)7-12(20)15(21)14(10)16(13)25-9(2)19/h4-7H,1-3H3,(H,20,21)
InChIKeyQXEOJNJPRDWBBZ-UHFFFAOYSA-N
XLogP1.54
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Methyl 7-deshydroxypyrogallin-4-carboxylate
CID 5098884
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
(E)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dienyl)-2-methylpropenoic acid
CID 25235419
2,3,8-Trihydroxy-9-oxo-9H-benzocycloheptene-6-carboxylic acid methyl ester
CID 11369024
Goupiolone A
CID 10423557
2,3,8-Trihydroxy-9-oxo-9H-benzocycloheptene-6-carboxylic acid ethyl ester
CID 11471374
ethyl 3-(5-hydroxy-4-oxo-4H-pyran-2-yl)acrylate
CID 44570632
Gamma-Abscisolactone
CID 139588637
5-[(4-Hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one
CID 162960261
6-(4-Hydroxy-3-oxopent-1-enyl)pyran-2-one
CID 162989950
Methyl 6-hydroxy-4-methoxy-2-methyl-5-oxo-cyclohepta-1,3,6-triene-1-carboxylate
CID 124132340

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-diacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of methyl 3,4-diacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate (CID 11988955) is methyl 3,4-diacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for methyl 3,4-diacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for methyl 3,4-diacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate is COC(=O)c1cc(=O)c(O)c2c(OC(C)=O)c(OC(C)=O)ccc2c1.
What is the InChIKey of methyl 3,4-diacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is QXEOJNJPRDWBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O8/c1-8(18)24-13-5-4-10-6-11(17(22)23-3)7-12(20)15(21)14(10)16(13)25-9(2)19/h4-7H,1-3H3,(H,20,21).
What are the key properties of methyl 3,4-diacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate?
methyl 3,4-diacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 346.29 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-diacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 11988955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).