[(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol

C15H26O — CID 46703006

IUPAC[(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol
SMILESCC[C@H]1CCC[C@@](C)(CO)[C@H]2C=C[C@H](C)[C@@H]12
InChIInChI=1S/C15H26O/c1-4-12-6-5-9-15(3,10-16)13-8-7-11(2)14(12)13/h7-8,11-14,16H,4-6,9-10H2,1-3H3/t11-,12-,13-,14-,15-/m0/s1
InChIKeyHHMZGTLMFPVSNL-YTFOTSKYSA-N
MW222.37 g/mol
LogP3.63
Rot. Bonds2

About [(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol

[(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol (PubChem CID 46703006) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is [(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol.

Molecular Properties

Compound Name[(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol
PubChem CID46703006
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name[(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol
SMILESCC[C@H]1CCC[C@@](C)(CO)[C@H]2C=C[C@H](C)[C@@H]12
InChIInChI=1S/C15H26O/c1-4-12-6-5-9-15(3,10-16)13-8-7-11(2)14(12)13/h7-8,11-14,16H,4-6,9-10H2,1-3H3/t11-,12-,13-,14-,15-/m0/s1
InChIKeyHHMZGTLMFPVSNL-YTFOTSKYSA-N
XLogP3.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol 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,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol?
The IUPAC name of [(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol (CID 46703006) is [(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol.
What is the SMILES notation for [(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol?
The canonical SMILES for [(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol is CC[C@H]1CCC[C@@](C)(CO)[C@H]2C=C[C@H](C)[C@@H]12.
What is the InChIKey of [(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol?
The InChIKey is HHMZGTLMFPVSNL-YTFOTSKYSA-N. The full InChI is InChI=1S/C15H26O/c1-4-12-6-5-9-15(3,10-16)13-8-7-11(2)14(12)13/h7-8,11-14,16H,4-6,9-10H2,1-3H3/t11-,12-,13-,14-,15-/m0/s1.
What are the key properties of [(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol?
[(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol has a molecular weight of 222.37 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol is sourced from PubChem (CID 46703006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).