methyl 1-methoxy-5,10-dioxo-8,9-dihydro-1H-benzo[g]isochromene-3-carboxylate

C16H14O6 — CID 67720501

IUPACmethyl 1-methoxy-5,10-dioxo-8,9-dihydro-1H-benzo[g]isochromene-3-carboxylate
SMILESCOC(=O)C1=CC2=C(C(=O)C3=C(C=CCC3)C2=O)C(OC)O1
InChIInChI=1S/C16H14O6/c1-20-15(19)11-7-10-12(16(21-2)22-11)14(18)9-6-4-3-5-8(9)13(10)17/h3,5,7,16H,4,6H2,1-2H3
InChIKeyRSGKSNLAOBIWCQ-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.14
Rot. Bonds2

About methyl 1-methoxy-5,10-dioxo-8,9-dihydro-1H-benzo[g]isochromene-3-carboxylate

methyl 1-methoxy-5,10-dioxo-8,9-dihydro-1H-benzo[g]isochromene-3-carboxylate (PubChem CID 67720501) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is methyl 1-methoxy-5,10-dioxo-8,9-dihydro-1H-benzo[g]isochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methoxy-5,10-dioxo-8,9-dihydro-1H-benzo[g]isochromene-3-carboxylate
PubChem CID67720501
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Namemethyl 1-methoxy-5,10-dioxo-8,9-dihydro-1H-benzo[g]isochromene-3-carboxylate
SMILESCOC(=O)C1=CC2=C(C(=O)C3=C(C=CCC3)C2=O)C(OC)O1
InChIInChI=1S/C16H14O6/c1-20-15(19)11-7-10-12(16(21-2)22-11)14(18)9-6-4-3-5-8(9)13(10)17/h3,5,7,16H,4,6H2,1-2H3
InChIKeyRSGKSNLAOBIWCQ-UHFFFAOYSA-N
XLogP1.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methoxy-5,10-dioxo-8,9-dihydro-1H-benzo[g]isochromene-3-carboxylate?
The IUPAC name of methyl 1-methoxy-5,10-dioxo-8,9-dihydro-1H-benzo[g]isochromene-3-carboxylate (CID 67720501) is methyl 1-methoxy-5,10-dioxo-8,9-dihydro-1H-benzo[g]isochromene-3-carboxylate.
What is the SMILES notation for methyl 1-methoxy-5,10-dioxo-8,9-dihydro-1H-benzo[g]isochromene-3-carboxylate?
The canonical SMILES for methyl 1-methoxy-5,10-dioxo-8,9-dihydro-1H-benzo[g]isochromene-3-carboxylate is COC(=O)C1=CC2=C(C(=O)C3=C(C=CCC3)C2=O)C(OC)O1.
What is the InChIKey of methyl 1-methoxy-5,10-dioxo-8,9-dihydro-1H-benzo[g]isochromene-3-carboxylate?
The InChIKey is RSGKSNLAOBIWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-20-15(19)11-7-10-12(16(21-2)22-11)14(18)9-6-4-3-5-8(9)13(10)17/h3,5,7,16H,4,6H2,1-2H3.
What are the key properties of methyl 1-methoxy-5,10-dioxo-8,9-dihydro-1H-benzo[g]isochromene-3-carboxylate?
methyl 1-methoxy-5,10-dioxo-8,9-dihydro-1H-benzo[g]isochromene-3-carboxylate has a molecular weight of 302.28 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methoxy-5,10-dioxo-8,9-dihydro-1H-benzo[g]isochromene-3-carboxylate is sourced from PubChem (CID 67720501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).