1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol

C8H12O2 — CID 73178447

IUPAC1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol
SMILESOC1OCC2CC=CCC21
InChIInChI=1S/C8H12O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-2,6-9H,3-5H2
InChIKeyNZSCXAOKLDNKQZ-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.92
Rot. Bonds

About 1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol

1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol (PubChem CID 73178447) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol.

Molecular Properties

Compound Name1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol
PubChem CID73178447
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol
SMILESOC1OCC2CC=CCC21
InChIInChI=1S/C8H12O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-2,6-9H,3-5H2
InChIKeyNZSCXAOKLDNKQZ-UHFFFAOYSA-N
XLogP0.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol 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 1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol?
The IUPAC name of 1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol (CID 73178447) is 1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol.
What is the SMILES notation for 1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol?
The canonical SMILES for 1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol is OC1OCC2CC=CCC21.
What is the InChIKey of 1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol?
The InChIKey is NZSCXAOKLDNKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-2,6-9H,3-5H2.
What are the key properties of 1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol?
1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol has a molecular weight of 140.18 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol is sourced from PubChem (CID 73178447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).