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

C9H14O2 — CID 142144963

IUPAC5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol
SMILESCC1=CCC2C(COC2O)C1
InChIInChI=1S/C9H14O2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2,7-10H,3-5H2,1H3
InChIKeyFPGBFVLCTRETEZ-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.31
Rot. Bonds

About 5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol

5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol (PubChem CID 142144963) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol.

Molecular Properties

Compound Name5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol
PubChem CID142144963
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol
SMILESCC1=CCC2C(COC2O)C1
InChIInChI=1S/C9H14O2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2,7-10H,3-5H2,1H3
InChIKeyFPGBFVLCTRETEZ-UHFFFAOYSA-N
XLogP1.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-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

Related Compounds

(4aR,8aS)-6-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
CID 131176066
1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol
CID 73178447
2-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-1,3-dioxolane
CID 764100
(1R,3aS,7aR)-1-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-one
CID 155761046
(2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene
CID 90896353
(1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 6569093
(3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
CID 25219519
(1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one
CID 50897678
1,6-dimethyl-2-(trifluoromethyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene
CID 145069435
(1R,3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-1-ol
CID 11083994
2-(4-methylcyclohex-3-en-1-yl)oxirane
CID 140666756
(4R,5R)-1,4,5-trimethylcyclohexene
CID 13226239

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol?
The IUPAC name of 5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol (CID 142144963) is 5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol.
What is the SMILES notation for 5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol?
The canonical SMILES for 5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol is CC1=CCC2C(COC2O)C1.
What is the InChIKey of 5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol?
The InChIKey is FPGBFVLCTRETEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2,7-10H,3-5H2,1H3.
What are the key properties of 5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol?
5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol has a molecular weight of 154.21 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol is sourced from PubChem (CID 142144963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).