3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one

C15H12O5 — CID 5360741

IUPAC3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one
SMILESCOc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1
InChIInChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3
InChIKeyLCSDQFNUYFTXMT-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.67
Rot. Bonds1

About 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one

3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one (PubChem CID 5360741) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one
PubChem CID5360741
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one
SMILESCOc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1
InChIInChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3
InChIKeyLCSDQFNUYFTXMT-UHFFFAOYSA-N
XLogP2.67
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one?
The IUPAC name of 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one (CID 5360741) is 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one.
What is the SMILES notation for 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one?
The canonical SMILES for 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one is COc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1.
What is the InChIKey of 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one?
The InChIKey is LCSDQFNUYFTXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3.
What are the key properties of 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one?
3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one has a molecular weight of 272.26 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one is sourced from PubChem (CID 5360741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).