(1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol

C9H16O — CID 161341499

IUPAC(1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol
SMILESC[C@@]1(O)CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C9H16O/c1-9(10)6-5-7-3-2-4-8(7)9/h7-8,10H,2-6H2,1H3/t7-,8-,9+/m0/s1
InChIKeyGFILRUHTZQLXJO-XHNCKOQMSA-N
MW140.23 g/mol
LogP1.95
Rot. Bonds

About (1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol

(1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol (PubChem CID 161341499) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol.

Molecular Properties

Compound Name(1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol
PubChem CID161341499
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol
SMILESC[C@@]1(O)CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C9H16O/c1-9(10)6-5-7-3-2-4-8(7)9/h7-8,10H,2-6H2,1H3/t7-,8-,9+/m0/s1
InChIKeyGFILRUHTZQLXJO-XHNCKOQMSA-N
XLogP1.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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 (1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol?
The IUPAC name of (1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol (CID 161341499) is (1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol.
What is the SMILES notation for (1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol?
The canonical SMILES for (1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol is C[C@@]1(O)CC[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol?
The InChIKey is GFILRUHTZQLXJO-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H16O/c1-9(10)6-5-7-3-2-4-8(7)9/h7-8,10H,2-6H2,1H3/t7-,8-,9+/m0/s1.
What are the key properties of (1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol?
(1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol has a molecular weight of 140.23 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-ol is sourced from PubChem (CID 161341499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).