(1aS,4aR,5R,7S,7aR)-1,1,2,5-tetramethyl-1H,1aH,3H,4H,4aH,5H,6H,7H,7aH-cyclopropa[e]azulen-7-ol

• ChemBase ID: 305243
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: [C@@H]12C(=C(CC1)C)[C@H]1[C@@H]([C@H](C[C@H]2C)O)C1(C)C
• Canonical SMILES: C[C@@H]1C[C@H](O)[C@@H]2[C@H](C3=C(CC[C@H]13)C)C2(C)C
• InChI: InChI=1S/C15H24O/c1-8-5-6-10-9(2)7-11(16)13-14(12(8)10)15(13,3)4/h9-11,13-14,16H,5-7H2,1-4H3/t9-,10-,11+,13-,14+/m1/s1
• InChIKey: QKUHHSKUAZHDLP-BLUODKFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1aS,4aR,5R,7S,7aR)-1,1,2,5-tetramethyl-1H,1aH,3H,4H,4aH,5H,6H,7H,7aH-cyclopropa[e]azulen-7-ol
• IUPAC Traditional name: (1aS,4aR,5R,7S,7aR)-1,1,2,5-tetramethyl-1aH,3H,4H,4aH,5H,6H,7H,7aH-cyclopropa[e]azulen-7-ol
• Synonyms: 4-Aromadendren-8-ol; 8alpha-Hydroxy-alpha-gurjunene

Database IDs

• CAS Number: 70206-70-1

CALCULATED PROPERTIES

• Acid pKa: 19.775068
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7357073
• LogD (pH = 7.4): 2.7357075
• Log P: 2.7357075
• Molar Refractivity: 67.0938 cm^3
• Polarizability: 26.563911 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder