6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one

C10H13BrO2 — CID 134995563

IUPAC6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one
SMILESCC1CC2CC(=O)OC2C=CC1Br
InChIInChI=1S/C10H13BrO2/c1-6-4-7-5-10(12)13-9(7)3-2-8(6)11/h2-3,6-9H,4-5H2,1H3
InChIKeyWCXQFURSNRYKDP-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.28
Rot. Bonds

About 6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one

6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one (PubChem CID 134995563) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one
PubChem CID134995563
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one
SMILESCC1CC2CC(=O)OC2C=CC1Br
InChIInChI=1S/C10H13BrO2/c1-6-4-7-5-10(12)13-9(7)3-2-8(6)11/h2-3,6-9H,4-5H2,1H3
InChIKeyWCXQFURSNRYKDP-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one?
The IUPAC name of 6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one (CID 134995563) is 6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for 6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one?
The canonical SMILES for 6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one is CC1CC2CC(=O)OC2C=CC1Br.
What is the InChIKey of 6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one?
The InChIKey is WCXQFURSNRYKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-6-4-7-5-10(12)13-9(7)3-2-8(6)11/h2-3,6-9H,4-5H2,1H3.
What are the key properties of 6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one?
6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one has a molecular weight of 245.12 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 134995563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).