9-methoxyfuro[3,2-g]chromen-7-one

C12H8O4 — CID 4114

💊View drug profile → methoxsalen
IUPAC9-methoxyfuro[3,2-g]chromen-7-one
SMILESCOc1c2occc2cc2ccc(=O)oc12
InChIInChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
InChIKeyQXKHYNVANLEOEG-UHFFFAOYSA-N
MW216.19 g/mol
LogP2.55
Rot. Bonds1

About 9-methoxyfuro[3,2-g]chromen-7-one

9-methoxyfuro[3,2-g]chromen-7-one (PubChem CID 4114) has the molecular formula C12H8O4 and a molecular weight of 216.19 g/mol. Its IUPAC name is 9-methoxyfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-methoxyfuro[3,2-g]chromen-7-one
PubChem CID4114
Molecular FormulaC12H8O4
Molecular Weight216.19 g/mol
Exact Mass216.04
IUPAC Name9-methoxyfuro[3,2-g]chromen-7-one
SMILESCOc1c2occc2cc2ccc(=O)oc12
InChIInChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
InChIKeyQXKHYNVANLEOEG-UHFFFAOYSA-N
XLogP2.55
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Trimethylpsoralen
CID 5585
Bergapten
CID 2355
Psoralen
CID 6199
Imperatorin
CID 10212
Isopsoralen
CID 10658
Isoimperatorin
CID 68081
Isopimpinellin
CID 68079
Khellin
CID 3828
Sphondin
CID 108104
Pimpinellin
CID 4825
Phellopterin
CID 98608
Xanthotoxol
CID 65090

Frequently Asked Questions

What is the IUPAC name of 9-methoxyfuro[3,2-g]chromen-7-one?
The IUPAC name of 9-methoxyfuro[3,2-g]chromen-7-one (CID 4114) is 9-methoxyfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 9-methoxyfuro[3,2-g]chromen-7-one?
The canonical SMILES for 9-methoxyfuro[3,2-g]chromen-7-one is COc1c2occc2cc2ccc(=O)oc12.
What is the InChIKey of 9-methoxyfuro[3,2-g]chromen-7-one?
The InChIKey is QXKHYNVANLEOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3.
What are the key properties of 9-methoxyfuro[3,2-g]chromen-7-one?
9-methoxyfuro[3,2-g]chromen-7-one has a molecular weight of 216.19 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxyfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 4114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).