(1S,3aS,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol

C12H20O2 — CID 163109696

IUPAC(1S,3aS,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol
SMILESC[C@@H]1CC[C@@H](O)C=C2[C@H]1CC[C@]2(C)O
InChIInChI=1S/C12H20O2/c1-8-3-4-9(13)7-11-10(8)5-6-12(11,2)14/h7-10,13-14H,3-6H2,1-2H3/t8-,9-,10+,12+/m1/s1
InChIKeyIJFLJEVTTWJSOU-SVDPJWKOSA-N
MW196.29 g/mol
LogP1.86
Rot. Bonds

About (1S,3aS,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol

(1S,3aS,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol (PubChem CID 163109696) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1S,3aS,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol.

Molecular Properties

Compound Name(1S,3aS,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol
PubChem CID163109696
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1S,3aS,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol
SMILESC[C@@H]1CC[C@@H](O)C=C2[C@H]1CC[C@]2(C)O
InChIInChI=1S/C12H20O2/c1-8-3-4-9(13)7-11-10(8)5-6-12(11,2)14/h7-10,13-14H,3-6H2,1-2H3/t8-,9-,10+,12+/m1/s1
InChIKeyIJFLJEVTTWJSOU-SVDPJWKOSA-N
XLogP1.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aS,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol 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,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol?
The IUPAC name of (1S,3aS,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol (CID 163109696) is (1S,3aS,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol.
What is the SMILES notation for (1S,3aS,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol?
The canonical SMILES for (1S,3aS,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol is C[C@@H]1CC[C@@H](O)C=C2[C@H]1CC[C@]2(C)O.
What is the InChIKey of (1S,3aS,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol?
The InChIKey is IJFLJEVTTWJSOU-SVDPJWKOSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-3-4-9(13)7-11-10(8)5-6-12(11,2)14/h7-10,13-14H,3-6H2,1-2H3/t8-,9-,10+,12+/m1/s1.
What are the key properties of (1S,3aS,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol?
(1S,3aS,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol has a molecular weight of 196.29 g/mol, XLogP of 1.86, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4R,7R)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulene-1,7-diol is sourced from PubChem (CID 163109696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).