9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one

C21H22O4 — CID 657158

IUPAC9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one
SMILESCC1=C(COc2c3occc3cc3ccc(=O)oc23)CC(C)(C)CC1
InChIInChI=1S/C21H22O4/c1-13-6-8-21(2,3)11-16(13)12-24-20-18-15(7-9-23-18)10-14-4-5-17(22)25-19(14)20/h4-5,7,9-10H,6,8,11-12H2,1-3H3
InChIKeyXCSZAOTVVIRTGB-UHFFFAOYSA-N
MW338.40 g/mol
LogP5.44
Rot. Bonds3

About 9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one

9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one (PubChem CID 657158) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one
PubChem CID657158
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one
SMILESCC1=C(COc2c3occc3cc3ccc(=O)oc23)CC(C)(C)CC1
InChIInChI=1S/C21H22O4/c1-13-6-8-21(2,3)11-16(13)12-24-20-18-15(7-9-23-18)10-14-4-5-17(22)25-19(14)20/h4-5,7,9-10H,6,8,11-12H2,1-3H3
InChIKeyXCSZAOTVVIRTGB-UHFFFAOYSA-N
XLogP5.44
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one?
The IUPAC name of 9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one (CID 657158) is 9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one?
The canonical SMILES for 9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one is CC1=C(COc2c3occc3cc3ccc(=O)oc23)CC(C)(C)CC1.
What is the InChIKey of 9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one?
The InChIKey is XCSZAOTVVIRTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-13-6-8-21(2,3)11-16(13)12-24-20-18-15(7-9-23-18)10-14-4-5-17(22)25-19(14)20/h4-5,7,9-10H,6,8,11-12H2,1-3H3.
What are the key properties of 9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one?
9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one has a molecular weight of 338.40 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 657158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).