(1aS,2S,2aS,5R,5aS,6S,7aR)-2-(acetyloxy)-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-decahydroazuleno[5,6-b]oxiren-6-yl (2E)-2-methylbut-2-enoate

• ChemBase ID: 218167
• Molecular Formular: C22H34O6
• Molecular Mass: 394.50176
• Monoisotopic Mass: 394.23553881
• SMILES: [C@]12([C@@H](O1)[C@H]([C@@]1([C@@H]([C@H](C2)OC(=O)/C(=C/C)/C)[C@@H](CC1)C(O)(C)C)C)OC(=O)C)C
• Canonical SMILES: C/C=C(/C(=O)O[C@H]1C[C@@]2(C)O[C@H]2[C@H]([C@@]2([C@@H]1[C@@H](CC2)C(O)(C)C)C)OC(=O)C)\C
• InChI: InChI=1S/C22H34O6/c1-8-12(2)19(24)27-15-11-22(7)18(28-22)17(26-13(3)23)21(6)10-9-14(16(15)21)20(4,5)25/h8,14-18,25H,9-11H2,1-7H3/b12-8+/t14-,15+,16-,17-,18+,21+,22-/m1/s1
• InChIKey: BNJXCVJHJPMDGV-DEBWIJHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1aS,2S,2aS,5R,5aS,6S,7aR)-2-(acetyloxy)-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-decahydroazuleno[5,6-b]oxiren-6-yl (2E)-2-methylbut-2-enoate
• IUPAC Traditional name: (1aS,2S,2aS,5R,5aS,6S,7aR)-2-(acetyloxy)-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-octahydroazuleno[5,6-b]oxiren-6-yl (2E)-2-methylbut-2-enoate

Database IDs

• PubChem SID: 164274077
• PubChem CID: 16408145

CALCULATED PROPERTIES

• Acid pKa: 15.054498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9265203
• LogD (pH = 7.4): 2.9265203
• Log P: 2.9265203
• Molar Refractivity: 103.9322 cm^3
• Polarizability: 41.698353 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds