4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

• ChemBase ID: 6203
• Molecular Formular: C17H22O2
• Molecular Mass: 258.35538
• Monoisotopic Mass: 258.16197994
• SMILES: C1[C@H]2C(=CC[C@@H]1C(C)(C)O[C@@H]2c1ccc(O)cc1)C
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1[C@H](OC2(C)C)c1ccc(cc1)O
• InChI: InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1
• InChIKey: BBZPJHFECDCNGT-BPUTZDHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
• IUPAC Traditional name: 4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
• Synonyms: 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

Database IDs

• PubChem SID: 160969628; 99445066
• PubChem CID: 15942662

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.471951
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.744924
• LogD (pH = 7.4): 3.7413273
• Log P: 3.74497
• Molar Refractivity: 77.6158 cm^3
• Polarizability: 30.18808 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.76
• LOG S: -3.86
• Solubility (Water): 3.55e-02 g/l

DETAILS

DrugBank - DB08595

Drug information: experimental