2-[(3S,3aS,5S,8S,8aS)-3,8-dimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]propan-1-ol

C15H26O — CID 102145600

IUPAC2-[(3S,3aS,5S,8S,8aS)-3,8-dimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]propan-1-ol
SMILESCC(CO)[C@@H]1C=C[C@H](C)[C@@H]2CC[C@H](C)[C@@H]2C1
InChIInChI=1S/C15H26O/c1-10-4-6-13(12(3)9-16)8-15-11(2)5-7-14(10)15/h4,6,10-16H,5,7-9H2,1-3H3/t10-,11-,12?,13+,14-,15-/m0/s1
InChIKeyMTEIOZOLFTVINQ-RWDGQQQNSA-N
MW222.37 g/mol
LogP3.49
Rot. Bonds2

About 2-[(3S,3aS,5S,8S,8aS)-3,8-dimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]propan-1-ol

2-[(3S,3aS,5S,8S,8aS)-3,8-dimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]propan-1-ol (PubChem CID 102145600) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 2-[(3S,3aS,5S,8S,8aS)-3,8-dimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]propan-1-ol.

Molecular Properties

Compound Name2-[(3S,3aS,5S,8S,8aS)-3,8-dimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]propan-1-ol
PubChem CID102145600
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name2-[(3S,3aS,5S,8S,8aS)-3,8-dimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]propan-1-ol
SMILESCC(CO)[C@@H]1C=C[C@H](C)[C@@H]2CC[C@H](C)[C@@H]2C1
InChIInChI=1S/C15H26O/c1-10-4-6-13(12(3)9-16)8-15-11(2)5-7-14(10)15/h4,6,10-16H,5,7-9H2,1-3H3/t10-,11-,12?,13+,14-,15-/m0/s1
InChIKeyMTEIOZOLFTVINQ-RWDGQQQNSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,5S,8S,8aS)-3,8-dimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]propan-1-ol?
The IUPAC name of 2-[(3S,3aS,5S,8S,8aS)-3,8-dimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]propan-1-ol (CID 102145600) is 2-[(3S,3aS,5S,8S,8aS)-3,8-dimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]propan-1-ol.
What is the SMILES notation for 2-[(3S,3aS,5S,8S,8aS)-3,8-dimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]propan-1-ol?
The canonical SMILES for 2-[(3S,3aS,5S,8S,8aS)-3,8-dimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]propan-1-ol is CC(CO)[C@@H]1C=C[C@H](C)[C@@H]2CC[C@H](C)[C@@H]2C1.
What is the InChIKey of 2-[(3S,3aS,5S,8S,8aS)-3,8-dimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]propan-1-ol?
The InChIKey is MTEIOZOLFTVINQ-RWDGQQQNSA-N. The full InChI is InChI=1S/C15H26O/c1-10-4-6-13(12(3)9-16)8-15-11(2)5-7-14(10)15/h4,6,10-16H,5,7-9H2,1-3H3/t10-,11-,12?,13+,14-,15-/m0/s1.
What are the key properties of 2-[(3S,3aS,5S,8S,8aS)-3,8-dimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]propan-1-ol?
2-[(3S,3aS,5S,8S,8aS)-3,8-dimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]propan-1-ol has a molecular weight of 222.37 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,5S,8S,8aS)-3,8-dimethyl-1,2,3,3a,4,5,8,8a-octahydroazulen-5-yl]propan-1-ol is sourced from PubChem (CID 102145600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).