2,5,5,8a-tetramethyl-octahydro-2H-1-benzopyran

• ChemBase ID: 184229
• Molecular Formular: C13H24O
• Molecular Mass: 196.32906
• Monoisotopic Mass: 196.18271539
• SMILES: C12(OC(CCC1C(CCC2)(C)C)C)C
• Canonical SMILES: CC1CCC2C(O1)(C)CCCC2(C)C
• InChI: InChI=1S/C13H24O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h10-11H,5-9H2,1-4H3
• InChIKey: DMDUUBPBJUFSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,5,8a-tetramethyl-octahydro-2H-1-benzopyran
• IUPAC Traditional name: 2,5,5,8a-tetramethyl-hexahydro-2H-1-benzopyran

Database IDs

• PubChem SID: 164240139
• PubChem CID: 602183

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5440464
• LogD (pH = 7.4): 3.5440464
• Log P: 3.5440464
• Molar Refractivity: 59.4484 cm^3
• Polarizability: 23.920723 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds