(2S,3S,4R,4aS,8R,8aR)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-methylidene-decahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

• ChemBase ID: 305955
• Molecular Formular: C21H30O6
• Molecular Mass: 378.4593
• Monoisotopic Mass: 378.20423868
• SMILES: C1CC(=C)[C@H]2[C@]([C@@H]1O)(C[C@@H]([C@H]([C@@H]2O)C(=C)C(=O)OC)OC(=O)/C(=C\C)/C)C
• Canonical SMILES: COC(=O)C(=C)[C@@H]1[C@@H](OC(=O)/C(=C\C)/C)C[C@@]2([C@@H]([C@H]1O)C(=C)CC[C@H]2O)C
• InChI: InChI=1S/C21H30O6/c1-7-11(2)19(24)27-14-10-21(5)15(22)9-8-12(3)17(21)18(23)16(14)13(4)20(25)26-6/h7,14-18,22-23H,3-4,8-10H2,1-2,5-6H3/b11-7-/t14-,15+,16+,17+,18-,21-/m0/s1
• InChIKey: RYPLACMFUXRJDZ-AXGUMVNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,4aS,8R,8aR)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-methylidene-decahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate
• IUPAC Traditional name: (2S,3S,4R,4aS,8R,8aR)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-methylidene-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate
• Synonyms: BBP02617

CALCULATED PROPERTIES

• Acid pKa: 14.237361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5543163
• LogD (pH = 7.4): 2.5543163
• Log P: 2.5543163
• Molar Refractivity: 101.2977 cm^3
• Polarizability: 40.020622 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder