4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one

C12H12O3 — CID 595031

IUPAC4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one
SMILESCOc1cccc(=O)c2c(C)oc(C)c12
InChIInChI=1S/C12H12O3/c1-7-11-9(13)5-4-6-10(14-3)12(11)8(2)15-7/h4-6H,1-3H3
InChIKeyDOQWUCGTHCWHNF-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.42
Rot. Bonds1

About 4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one

4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one (PubChem CID 595031) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one.

Molecular Properties

Compound Name4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one
PubChem CID595031
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one
SMILESCOc1cccc(=O)c2c(C)oc(C)c12
InChIInChI=1S/C12H12O3/c1-7-11-9(13)5-4-6-10(14-3)12(11)8(2)15-7/h4-6H,1-3H3
InChIKeyDOQWUCGTHCWHNF-UHFFFAOYSA-N
XLogP2.42
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one?
The IUPAC name of 4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one (CID 595031) is 4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one.
What is the SMILES notation for 4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one?
The canonical SMILES for 4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one is COc1cccc(=O)c2c(C)oc(C)c12.
What is the InChIKey of 4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one?
The InChIKey is DOQWUCGTHCWHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-7-11-9(13)5-4-6-10(14-3)12(11)8(2)15-7/h4-6H,1-3H3.
What are the key properties of 4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one?
4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one has a molecular weight of 204.22 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,3-dimethylcyclohepta[c]furan-8-one is sourced from PubChem (CID 595031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).