(1R,4S,4aR,8aR)-4a-hydroxy-1-methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalen-1-yl acetate

• ChemBase ID: 305349
• Molecular Formular: C17H28O3
• Molecular Mass: 280.40242
• Monoisotopic Mass: 280.20384476
• SMILES: C1C(=C)C[C@@]2([C@@H](C1)[C@](CC[C@H]2C(C)C)(C)OC(=O)C)O
• Canonical SMILES: C=C1CC[C@@H]2[C@](C1)(O)[C@@H](CC[C@@]2(C)OC(=O)C)C(C)C
• InChI: InChI=1S/C17H28O3/c1-11(2)14-8-9-16(5,20-13(4)18)15-7-6-12(3)10-17(14,15)19/h11,14-15,19H,3,6-10H2,1-2,4-5H3/t14-,15-,16+,17+/m0/s1
• InChIKey: VFQTZHSGAKUHKS-MWDXBVQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,4aR,8aR)-4a-hydroxy-1-methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalen-1-yl acetate
• IUPAC Traditional name: (1R,4S,4aR,8aR)-4a-hydroxy-4-isopropyl-1-methyl-6-methylidene-hexahydro-2H-naphthalen-1-yl acetate
• Synonyms: NPD-N; 10-O-Acetylisocalamendiol

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 14.174646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8420823
• LogD (pH = 7.4): 2.8420823
• Log P: 2.8420823
• Molar Refractivity: 79.0158 cm^3
• Polarizability: 31.723707 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.