3',8',8'-trimethyl-3',4',5',6',7',8'-hexahydro-1'H-spiro[1,5-dioxane-3,2'-naphthalene]

• ChemBase ID: 181243
• Molecular Formular: C16H26O2
• Molecular Mass: 250.37644
• Monoisotopic Mass: 250.19328007
• SMILES: C12=C(CC(C3(C1)COCOC3)C)CCCC2(C)C
• Canonical SMILES: CC1CC2=C(CC31COCOC3)C(CCC2)(C)C
• InChI: InChI=1S/C16H26O2/c1-12-7-13-5-4-6-15(2,3)14(13)8-16(12)9-17-11-18-10-16/h12H,4-11H2,1-3H3
• InChIKey: KIWADCSBMOCMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',8',8'-trimethyl-3',4',5',6',7',8'-hexahydro-1'H-spiro[1,5-dioxane-3,2'-naphthalene]
• IUPAC Traditional name: 3',8',8'-trimethyl-1',3',4',5',6',7'-hexahydrospiro[1,5-dioxane-3,2'-naphthalene]

Database IDs

• PubChem SID: 164237153
• PubChem CID: 42648507

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3420625
• LogD (pH = 7.4): 3.3420625
• Log P: 3.3420625
• Molar Refractivity: 73.1747 cm^3
• Polarizability: 29.156656 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds