methyl 2-{3,9-dimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl}acetate

• ChemBase ID: 180666
• Molecular Formular: C14H22O4
• Molecular Mass: 254.32208
• Monoisotopic Mass: 254.15180918
• SMILES: C1(CC(=O)OC)(OC[C@@]2(CO1)CC=C(CC2)C)C
• Canonical SMILES: COC(=O)CC1(C)OC[C@]2(CO1)CCC(=CC2)C
• InChI: InChI=1S/C14H22O4/c1-11-4-6-14(7-5-11)9-17-13(2,18-10-14)8-12(15)16-3/h4H,5-10H2,1-3H3/t13?,14-
• InChIKey: UZBQOJNXVXLVDR-XPIONCDUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{3,9-dimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl}acetate
• IUPAC Traditional name: methyl 2-{3,9-dimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl}acetate

Database IDs

• PubChem SID: 164236576
• PubChem CID: 927451

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1239345
• LogD (pH = 7.4): 2.1239345
• Log P: 2.1239345
• Molar Refractivity: 68.4236 cm^3
• Polarizability: 26.98499 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds