2-(3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl)-2-methyloxirane

C15H24O — CID 572103

IUPAC2-(3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl)-2-methyloxirane
SMILESCC1CCC2C1=CC(C1(C)CO1)CCC2C
InChIInChI=1S/C15H24O/c1-10-4-6-12(15(3)9-16-15)8-14-11(2)5-7-13(10)14/h8,10-13H,4-7,9H2,1-3H3
InChIKeyZYIYEKQNFCDSOY-UHFFFAOYSA-N
MW220.36 g/mol
LogP3.79
Rot. Bonds1

About 2-(3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl)-2-methyloxirane

2-(3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl)-2-methyloxirane (PubChem CID 572103) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 2-(3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl)-2-methyloxirane.

Molecular Properties

Compound Name2-(3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl)-2-methyloxirane
PubChem CID572103
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name2-(3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl)-2-methyloxirane
SMILESCC1CCC2C1=CC(C1(C)CO1)CCC2C
InChIInChI=1S/C15H24O/c1-10-4-6-12(15(3)9-16-15)8-14-11(2)5-7-13(10)14/h8,10-13H,4-7,9H2,1-3H3
InChIKeyZYIYEKQNFCDSOY-UHFFFAOYSA-N
XLogP3.79
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl)-2-methyloxirane?
The IUPAC name of 2-(3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl)-2-methyloxirane (CID 572103) is 2-(3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl)-2-methyloxirane.
What is the SMILES notation for 2-(3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl)-2-methyloxirane?
The canonical SMILES for 2-(3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl)-2-methyloxirane is CC1CCC2C1=CC(C1(C)CO1)CCC2C.
What is the InChIKey of 2-(3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl)-2-methyloxirane?
The InChIKey is ZYIYEKQNFCDSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O/c1-10-4-6-12(15(3)9-16-15)8-14-11(2)5-7-13(10)14/h8,10-13H,4-7,9H2,1-3H3.
What are the key properties of 2-(3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl)-2-methyloxirane?
2-(3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl)-2-methyloxirane has a molecular weight of 220.36 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-5-yl)-2-methyloxirane is sourced from PubChem (CID 572103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).