methyl (4S,4aR,5S,6R,8aS,8bS)-4-(acetyloxy)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-1H,4H,4aH,5H,6H,7H,8H,8bH-cyclopropa[e]naphthalene-8b-carboxylate

• ChemBase ID: 305756
• Molecular Formular: C23H30O5
• Molecular Mass: 386.4813
• Monoisotopic Mass: 386.20932406
• SMILES: C1=C[C@@]2([C@]3([C@H]([C@H]1OC(=O)C)[C@]([C@@H](CC3)C)(CCc1cocc1)C)C2)C(=O)OC
• Canonical SMILES: COC(=O)[C@]12C=C[C@@H]([C@H]3[C@@]2(C1)CC[C@H]([C@]3(C)CCc1ccoc1)C)OC(=O)C
• InChI: InChI=1S/C23H30O5/c1-15-5-10-22-14-23(22,20(25)26-4)11-7-18(28-16(2)24)19(22)21(15,3)9-6-17-8-12-27-13-17/h7-8,11-13,15,18-19H,5-6,9-10,14H2,1-4H3/t15-,18+,19-,21+,22+,23+/m1/s1
• InChIKey: KVAOLDXEOWNRQY-WMJZEDCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4S,4aR,5S,6R,8aS,8bS)-4-(acetyloxy)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-1H,4H,4aH,5H,6H,7H,8H,8bH-cyclopropa[e]naphthalene-8b-carboxylate
• IUPAC Traditional name: methyl (4S,4aR,5S,6R,8aS,8bS)-4-(acetyloxy)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-1H,4H,4aH,6H,7H,8H-cyclopropa[e]naphthalene-8b-carboxylate
• Synonyms: Methyl dodonate A acetate

Database IDs

• CAS Number: 349487-98-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9468856
• LogD (pH = 7.4): 3.9468856
• Log P: 3.9468856
• Molar Refractivity: 104.7742 cm^3
• Polarizability: 41.223244 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder