2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one

C15H12O6 — CID 171060646

IUPAC2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one
SMILESCOc1cc2oc(=O)c3c(O)cc(O)cc3c2c(C)c1O
InChIInChI=1S/C15H12O6/c1-6-12-8-3-7(16)4-9(17)13(8)15(19)21-10(12)5-11(20-2)14(6)18/h3-5,16-18H,1-2H3
InChIKeyPSRHUNKYRJGMIV-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.38
Rot. Bonds1

About 2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one

2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one (PubChem CID 171060646) has the molecular formula C15H12O6 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one
PubChem CID171060646
Molecular FormulaC15H12O6
Molecular Weight288.25 g/mol
Exact Mass288.06
IUPAC Name2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one
SMILESCOc1cc2oc(=O)c3c(O)cc(O)cc3c2c(C)c1O
InChIInChI=1S/C15H12O6/c1-6-12-8-3-7(16)4-9(17)13(8)15(19)21-10(12)5-11(20-2)14(6)18/h3-5,16-18H,1-2H3
InChIKeyPSRHUNKYRJGMIV-UHFFFAOYSA-N
XLogP2.38
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,7,9-trihydroxy-1,3-dimethylbenzo[c]chromen-6-one
CID 175527129
2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
CID 14992078
5,13-dihydroxy-6,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
CID 163073000
7,9-dihydroxy-3-methylbenzo[c]chromen-6-one
CID 167630896
3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one
CID 164597280
6,8-dihydroxy-3-(hydroxymethyl)-4-methylisochromen-1-one
CID 59053402
5,6-dihydroxy-7-methoxy-2-methylchromen-4-one
CID 52918156
2-(3,5-dihydroxy-2-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
CID 71665818
2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
CID 14992081
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one
CID 91016864
1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one
CID 5316837
3,7-dihydroxy-1-methylbenzo[c]chromen-6-one
CID 11687367

Frequently Asked Questions

What is the IUPAC name of 2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one?
The IUPAC name of 2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one (CID 171060646) is 2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one.
What is the SMILES notation for 2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one?
The canonical SMILES for 2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one is COc1cc2oc(=O)c3c(O)cc(O)cc3c2c(C)c1O.
What is the InChIKey of 2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one?
The InChIKey is PSRHUNKYRJGMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O6/c1-6-12-8-3-7(16)4-9(17)13(8)15(19)21-10(12)5-11(20-2)14(6)18/h3-5,16-18H,1-2H3.
What are the key properties of 2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one?
2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one has a molecular weight of 288.25 g/mol, XLogP of 2.38, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one is sourced from PubChem (CID 171060646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).