(1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol

C9H14O — CID 10486913

IUPAC(1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol
SMILESCC1=CC[C@H]2[C@@H]1CC[C@@H]2O
InChIInChI=1S/C9H14O/c1-6-2-3-8-7(6)4-5-9(8)10/h2,7-10H,3-5H2,1H3/t7-,8+,9+/m1/s1
InChIKeyNIQCLRVKINGTTP-VGMNWLOBSA-N
MW138.21 g/mol
LogP1.72
Rot. Bonds

About (1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol

(1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol (PubChem CID 10486913) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol.

Molecular Properties

Compound Name(1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol
PubChem CID10486913
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol
SMILESCC1=CC[C@H]2[C@@H]1CC[C@@H]2O
InChIInChI=1S/C9H14O/c1-6-2-3-8-7(6)4-5-9(8)10/h2,7-10H,3-5H2,1H3/t7-,8+,9+/m1/s1
InChIKeyNIQCLRVKINGTTP-VGMNWLOBSA-N
XLogP1.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-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 (1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol?
The IUPAC name of (1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol (CID 10486913) is (1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol.
What is the SMILES notation for (1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol?
The canonical SMILES for (1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol is CC1=CC[C@H]2[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol?
The InChIKey is NIQCLRVKINGTTP-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H14O/c1-6-2-3-8-7(6)4-5-9(8)10/h2,7-10H,3-5H2,1H3/t7-,8+,9+/m1/s1.
What are the key properties of (1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol?
(1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol has a molecular weight of 138.21 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aS)-4-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-ol is sourced from PubChem (CID 10486913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).