(4aR,5'S,6aS,7R,8R,10bR)-3,3,6a,8,10b-pentamethyl-decahydro-1H-dispiro[naphtho[2,1-d][1,3]dioxine-7,2':5',3''-bis(oxolane)]-5''-one

• ChemBase ID: 210186
• Molecular Formular: C23H36O5
• Molecular Mass: 392.52894
• Monoisotopic Mass: 392.25627425
• SMILES: [C@]12([C@]3(O[C@]4(CC(=O)OC4)CC3)[C@@H](CCC1[C@]1([C@H](OC(OC1)(C)C)CC2)C)C)C
• Canonical SMILES: O=C1OC[C@@]2(C1)CC[C@@]1(O2)[C@H](C)CCC2[C@]1(C)CC[C@@H]1[C@@]2(C)COC(O1)(C)C
• InChI: InChI=1S/C23H36O5/c1-15-6-7-16-20(4)13-26-19(2,3)27-17(20)8-9-21(16,5)23(15)11-10-22(28-23)12-18(24)25-14-22/h15-17H,6-14H2,1-5H3/t15-,16?,17-,20+,21+,22+,23-/m1/s1
• InChIKey: MFCIMOFKLLMGJA-QJYBQENJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,5'S,6aS,7R,8R,10bR)-3,3,6a,8,10b-pentamethyl-decahydro-1H-dispiro[naphtho[2,1-d][1,3]dioxine-7,2':5',3''-bis(oxolane)]-5''-one
• IUPAC Traditional name: (4aR,5'S,6aS,7R,8R,10bR)-3,3,6a,8,10b-pentamethyl-octahydrodispiro[naphtho[2,1-d][1,3]dioxine-7,2':5',3''-bis(oxolane)]-5''-one

Database IDs

• PubChem SID: 164266096
• PubChem CID: 16403171

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5245726
• LogD (pH = 7.4): 3.5245726
• Log P: 3.5245726
• Molar Refractivity: 104.4118 cm^3
• Polarizability: 42.307957 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds