(1S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene

• ChemBase ID: 184834
• Molecular Formular: C14H24O
• Molecular Mass: 208.33976
• Monoisotopic Mass: 208.18271539
• SMILES: C1(=CC([C@H]2C(C1C(OC2)CCC)C)C)C
• Canonical SMILES: CCCC1OC[C@@H]2C(C1C(=CC2C)C)C
• InChI: InChI=1S/C14H24O/c1-5-6-13-14-10(3)7-9(2)12(8-15-13)11(14)4/h7,9,11-14H,5-6,8H2,1-4H3/t9?,11?,12-,13?,14?/m0/s1
• InChIKey: PLNTZIJJUMKIGW-OOYCSLHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene
• IUPAC Traditional name: (1S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene

Database IDs

• PubChem SID: 164240744
• PubChem CID: 42648535

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.524848
• LogD (pH = 7.4): 3.524848
• Log P: 3.524848
• Molar Refractivity: 64.9361 cm^3
• Polarizability: 25.530487 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds