methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate

C15H12O7 — CID 71436981

IUPACmethyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate
SMILESCOC(=O)C1=CC(=O)c2c(O)c3c(c(O)c2C1=O)OC(C)C3
InChIInChI=1S/C15H12O7/c1-5-3-6-11(17)9-8(16)4-7(15(20)21-2)12(18)10(9)13(19)14(6)22-5/h4-5,17,19H,3H2,1-2H3
InChIKeyZSCYHGRTPAVNSQ-UHFFFAOYSA-N
MW304.25 g/mol
LogP0.90
Rot. Bonds1

About methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate

methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate (PubChem CID 71436981) has the molecular formula C15H12O7 and a molecular weight of 304.25 g/mol. Its IUPAC name is methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate
PubChem CID71436981
Molecular FormulaC15H12O7
Molecular Weight304.25 g/mol
Exact Mass304.06
IUPAC Namemethyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate
SMILESCOC(=O)C1=CC(=O)c2c(O)c3c(c(O)c2C1=O)OC(C)C3
InChIInChI=1S/C15H12O7/c1-5-3-6-11(17)9-8(16)4-7(15(20)21-2)12(18)10(9)13(19)14(6)22-5/h4-5,17,19H,3H2,1-2H3
InChIKeyZSCYHGRTPAVNSQ-UHFFFAOYSA-N
XLogP0.90
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate with MolForge

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Related Compounds

4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-ol
CID 115010479
methyl 3-methyl-5-oxocyclopentene-1-carboxylate
CID 90775722
7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 163116437
3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanal
CID 117442552
8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 12754796
5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 101281145
2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 101237626
3-amino-3-(4-hydroxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
CID 117473267
methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10936479
4-bromo-7-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-6-carbaldehyde
CID 83901384
(11S,13S,15S)-2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione
CID 139589590

Frequently Asked Questions

What is the IUPAC name of methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate?
The IUPAC name of methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate (CID 71436981) is methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate.
What is the SMILES notation for methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate?
The canonical SMILES for methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate is COC(=O)C1=CC(=O)c2c(O)c3c(c(O)c2C1=O)OC(C)C3.
What is the InChIKey of methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate?
The InChIKey is ZSCYHGRTPAVNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O7/c1-5-3-6-11(17)9-8(16)4-7(15(20)21-2)12(18)10(9)13(19)14(6)22-5/h4-5,17,19H,3H2,1-2H3.
What are the key properties of methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate?
methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate has a molecular weight of 304.25 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,9-dihydroxy-2-methyl-5,8-dioxo-2,3-dihydrobenzo[f][1]benzofuran-7-carboxylate is sourced from PubChem (CID 71436981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).