3-acetyl-8-methoxycyclohepta[b]furan-2-one

C12H10O4 — CID 14972959

IUPAC3-acetyl-8-methoxycyclohepta[b]furan-2-one
SMILESCOc1ccccc2c(C(C)=O)c(=O)oc1-2
InChIInChI=1S/C12H10O4/c1-7(13)10-8-5-3-4-6-9(15-2)11(8)16-12(10)14/h3-6H,1-2H3
InChIKeyCIAFGDINQLNVQF-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.96
Rot. Bonds2

About 3-acetyl-8-methoxycyclohepta[b]furan-2-one

3-acetyl-8-methoxycyclohepta[b]furan-2-one (PubChem CID 14972959) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-acetyl-8-methoxycyclohepta[b]furan-2-one.

Molecular Properties

Compound Name3-acetyl-8-methoxycyclohepta[b]furan-2-one
PubChem CID14972959
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name3-acetyl-8-methoxycyclohepta[b]furan-2-one
SMILESCOc1ccccc2c(C(C)=O)c(=O)oc1-2
InChIInChI=1S/C12H10O4/c1-7(13)10-8-5-3-4-6-9(15-2)11(8)16-12(10)14/h3-6H,1-2H3
InChIKeyCIAFGDINQLNVQF-UHFFFAOYSA-N
XLogP1.96
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-8-methoxycyclohepta[b]furan-2-one?
The IUPAC name of 3-acetyl-8-methoxycyclohepta[b]furan-2-one (CID 14972959) is 3-acetyl-8-methoxycyclohepta[b]furan-2-one.
What is the SMILES notation for 3-acetyl-8-methoxycyclohepta[b]furan-2-one?
The canonical SMILES for 3-acetyl-8-methoxycyclohepta[b]furan-2-one is COc1ccccc2c(C(C)=O)c(=O)oc1-2.
What is the InChIKey of 3-acetyl-8-methoxycyclohepta[b]furan-2-one?
The InChIKey is CIAFGDINQLNVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-7(13)10-8-5-3-4-6-9(15-2)11(8)16-12(10)14/h3-6H,1-2H3.
What are the key properties of 3-acetyl-8-methoxycyclohepta[b]furan-2-one?
3-acetyl-8-methoxycyclohepta[b]furan-2-one has a molecular weight of 218.21 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8-methoxycyclohepta[b]furan-2-one is sourced from PubChem (CID 14972959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).