3,9-bis(2,4,6-trimethylcyclohex-3-en-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane

• ChemBase ID: 181353
• Molecular Formular: C25H40O4
• Molecular Mass: 404.5827
• Monoisotopic Mass: 404.29265976
• SMILES: C1(C=C(CC(C1C1OC[C@]2(CO1)COC(C1C(C=C(CC1C)C)C)OC2)C)C)C
• Canonical SMILES: CC1=CC(C(C(C1)C)C1OC[C@]2(CO1)COC(OC2)C1C(C)CC(=CC1C)C)C
• InChI: InChI=1S/C25H40O4/c1-15-7-17(3)21(18(4)8-15)23-26-11-25(12-27-23)13-28-24(29-14-25)22-19(5)9-16(2)10-20(22)6/h7,9,17-24H,8,10-14H2,1-6H3/t17?,18?,19?,20?,21?,22?,23?,24?,25-
• InChIKey: JLEHIYGUDHRGOJ-GIGXBIJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,9-bis(2,4,6-trimethylcyclohex-3-en-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane
• IUPAC Traditional name: 3,9-bis(2,4,6-trimethylcyclohex-3-en-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane

Database IDs

• PubChem SID: 164237263
• PubChem CID: 3115193

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0534463
• LogD (pH = 7.4): 5.0534463
• Log P: 5.0534463
• Molar Refractivity: 116.8617 cm^3
• Polarizability: 46.143555 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds