3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan

C9H12O — CID 11116125

IUPAC3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
SMILESC1=CC2COCC2=CCC1
InChIInChI=1S/C9H12O/c1-2-4-8-6-10-7-9(8)5-3-1/h2,4-5,8H,1,3,6-7H2
InChIKeyIMSMHIDKJXDLGC-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.91
Rot. Bonds

About 3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan

3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan (PubChem CID 11116125) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan.

Molecular Properties

Compound Name3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
PubChem CID11116125
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
SMILESC1=CC2COCC2=CCC1
InChIInChI=1S/C9H12O/c1-2-4-8-6-10-7-9(8)5-3-1/h2,4-5,8H,1,3,6-7H2
InChIKeyIMSMHIDKJXDLGC-UHFFFAOYSA-N
XLogP1.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan 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 3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan?
The IUPAC name of 3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan (CID 11116125) is 3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan.
What is the SMILES notation for 3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan?
The canonical SMILES for 3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan is C1=CC2COCC2=CCC1.
What is the InChIKey of 3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan?
The InChIKey is IMSMHIDKJXDLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-2-4-8-6-10-7-9(8)5-3-1/h2,4-5,8H,1,3,6-7H2.
What are the key properties of 3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan?
3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan has a molecular weight of 136.19 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan is sourced from PubChem (CID 11116125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).