(7aS,11aS,11bR)-3,3,8,8,11a-pentamethyl-1H,3H,5H,7H,7aH,8H,9H,10H,11H,11aH,11bH-naphtho[1,2-e][1,3]dioxepine

• ChemBase ID: 305578
• Molecular Formular: C18H30O2
• Molecular Mass: 278.4296
• Monoisotopic Mass: 278.2245802
• SMILES: C1CC([C@H]2[C@](C1)([C@@H]1C(=CC2)COC(OC1)(C)C)C)(C)C
• Canonical SMILES: CC1(C)OCC2=CC[C@@H]3[C@]([C@H]2CO1)(C)CCCC3(C)C
• InChI: InChI=1S/C18H30O2/c1-16(2)9-6-10-18(5)14-12-20-17(3,4)19-11-13(14)7-8-15(16)18/h7,14-15H,6,8-12H2,1-5H3/t14-,15-,18+/m0/s1
• InChIKey: GTTSZASHZJQOCB-RLFYNMQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7aS,11aS,11bR)-3,3,8,8,11a-pentamethyl-1H,3H,5H,7H,7aH,8H,9H,10H,11H,11aH,11bH-naphtho[1,2-e][1,3]dioxepine
• IUPAC Traditional name: (7aS,11aS,11bR)-3,3,8,8,11a-pentamethyl-1H,5H,7H,7aH,9H,10H,11H,11bH-naphtho[1,2-e][1,3]dioxepine
• Synonyms: NPD; Drim-7-ene-11,12-diol acetonide

Database IDs

• CAS Number: 213552-47-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7853622
• LogD (pH = 7.4): 3.7853622
• Log P: 3.7853622
• Molar Refractivity: 83.3824 cm^3
• Polarizability: 32.84451 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder