(1aS,1bS,2R,4aR,5S,7aR)-1,1,2-trimethyl-decahydrospiro[cyclopropa[e]azulene-5,2'-oxirane]

• ChemBase ID: 152866
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@]12CO1
• Canonical SMILES: C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]12OC1
• InChI: InChI=1S/C15H24O/c1-9-4-5-10-12(9)13-11(14(13,2)3)6-7-15(10)8-16-15/h9-13H,4-8H2,1-3H3/t9-,10-,11-,12-,13-,15-/m1/s1
• InChIKey: XPGWKKLDFXNBPJ-QTPLKFIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1aS,1bS,2R,4aR,5S,7aR)-1,1,2-trimethyl-decahydrospiro[cyclopropa[e]azulene-5,2'-oxirane]
• IUPAC Traditional name: (1aS,1bS,2R,4aR,5S,7aR)-1,1,2-trimethyl-octahydro-1aH-spiro[cyclopropa[e]azulene-5,2'-oxirane]
• Synonyms: Aromadendrene oxide 2; 香橙烯氧化物 2

Database IDs

• CAS Number: 85710-39-0
• MDL Number: MFCD00792735
• PubChem SID: 24846999; 162247009
• PubChem CID: 16211192

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.293296
• LogD (pH = 7.4): 3.293296
• Log P: 3.293296
• Molar Refractivity: 64.6336 cm^3
• Polarizability: 26.140055 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95.0%
• Empirical Formula (Hill Notation): C15H24O

DETAILS

Sigma Aldrich - 11070

Packaging
100 mg in glass bottle