3,5,6,7,8,8a-hexahydro-1H-isochromene

C9H14O — CID 66582146

IUPAC3,5,6,7,8,8a-hexahydro-1H-isochromene
SMILESC1=C2CCCCC2COC1
InChIInChI=1S/C9H14O/c1-2-4-9-7-10-6-5-8(9)3-1/h5,9H,1-4,6-7H2
InChIKeyCJEBORODUVWIDK-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.13
Rot. Bonds

About 3,5,6,7,8,8a-hexahydro-1H-isochromene

3,5,6,7,8,8a-hexahydro-1H-isochromene (PubChem CID 66582146) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3,5,6,7,8,8a-hexahydro-1H-isochromene.

Molecular Properties

Compound Name3,5,6,7,8,8a-hexahydro-1H-isochromene
PubChem CID66582146
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3,5,6,7,8,8a-hexahydro-1H-isochromene
SMILESC1=C2CCCCC2COC1
InChIInChI=1S/C9H14O/c1-2-4-9-7-10-6-5-8(9)3-1/h5,9H,1-4,6-7H2
InChIKeyCJEBORODUVWIDK-UHFFFAOYSA-N
XLogP2.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,5,6,7,8,8a-hexahydro-1H-isochromene 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 3,5,6,7,8,8a-hexahydro-1H-isochromene?
The IUPAC name of 3,5,6,7,8,8a-hexahydro-1H-isochromene (CID 66582146) is 3,5,6,7,8,8a-hexahydro-1H-isochromene.
What is the SMILES notation for 3,5,6,7,8,8a-hexahydro-1H-isochromene?
The canonical SMILES for 3,5,6,7,8,8a-hexahydro-1H-isochromene is C1=C2CCCCC2COC1.
What is the InChIKey of 3,5,6,7,8,8a-hexahydro-1H-isochromene?
The InChIKey is CJEBORODUVWIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-2-4-9-7-10-6-5-8(9)3-1/h5,9H,1-4,6-7H2.
What are the key properties of 3,5,6,7,8,8a-hexahydro-1H-isochromene?
3,5,6,7,8,8a-hexahydro-1H-isochromene has a molecular weight of 138.21 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,7,8,8a-hexahydro-1H-isochromene is sourced from PubChem (CID 66582146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).