methyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate

C16H16O8 — CID 58275159

IUPACmethyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(=O)c(O)c2c(OC)c(O)c(OCCO)cc2c1
InChIInChI=1S/C16H16O8/c1-22-15-12-8(7-11(14(15)20)24-4-3-17)5-9(16(21)23-2)6-10(18)13(12)19/h5-7,17,20H,3-4H2,1-2H3,(H,18,19)
InChIKeyOLHJXGPMFVNOIR-UHFFFAOYSA-N
MW336.30 g/mol
LogP0.78
Rot. Bonds5

About methyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate

methyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 58275159) has the molecular formula C16H16O8 and a molecular weight of 336.30 g/mol. Its IUPAC name is methyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID58275159
Molecular FormulaC16H16O8
Molecular Weight336.30 g/mol
Exact Mass336.08
IUPAC Namemethyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(=O)c(O)c2c(OC)c(O)c(OCCO)cc2c1
InChIInChI=1S/C16H16O8/c1-22-15-12-8(7-11(14(15)20)24-4-3-17)5-9(16(21)23-2)6-10(18)13(12)19/h5-7,17,20H,3-4H2,1-2H3,(H,18,19)
InChIKeyOLHJXGPMFVNOIR-UHFFFAOYSA-N
XLogP0.78
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate with MolForge

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Related Compounds

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Goupiolone A
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CU-Cpt22
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2,3,8-Trihydroxy-9-oxo-9H-benzocycloheptene-6-carboxylic acid ethyl ester
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3-(1-Hydroxy-3-methylbut-2-enylidene)-10-(hydroxymethylidene)-4,7-dimethylbenzo[b][1,4]benzodioxepine-2,6,9-trione
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(S)-3-hydroxy-5-methyl-6-(2-hydroxypropyl)-2H-pyran-2-one
CID 168059137
Ethyl 4,6,7-trihydroxy-2-methyl-5-oxo-cyclohepta-1,3,6-triene-1-carboxylate
CID 124132282
Butyl 2-fluoro-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
CID 134542122

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of methyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate (CID 58275159) is methyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for methyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for methyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate is COC(=O)c1cc(=O)c(O)c2c(OC)c(O)c(OCCO)cc2c1.
What is the InChIKey of methyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is OLHJXGPMFVNOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O8/c1-22-15-12-8(7-11(14(15)20)24-4-3-17)5-9(16(21)23-2)6-10(18)13(12)19/h5-7,17,20H,3-4H2,1-2H3,(H,18,19).
What are the key properties of methyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate?
methyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 336.30 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dihydroxy-2-(2-hydroxyethoxy)-4-methoxy-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 58275159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).