10'-methoxy-3',6'-dioxaspiro[cyclohexane-1,5'-tricyclo[5.4.0.0^{2,4}]undecane]-1'(7'),8',10'-triene

• ChemBase ID: 35022
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: C12C(O1)C1(Oc3c2cc(cc3)OC)CCCCC1
• Canonical SMILES: COc1ccc2c(c1)C1OC1C1(O2)CCCCC1
• InChI: InChI=1S/C15H18O3/c1-16-10-5-6-12-11(9-10)13-14(17-13)15(18-12)7-3-2-4-8-15/h5-6,9,13-14H,2-4,7-8H2,1H3
• InChIKey: QIPCGUKQTLNTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10'-methoxy-3',6'-dioxaspiro[cyclohexane-1,5'-tricyclo[5.4.0.0^{2,4}]undecane]-1'(7'),8',10'-triene
• IUPAC Traditional name: 10'-methoxy-3',6'-dioxaspiro[cyclohexane-1,5'-tricyclo[5.4.0.0^{2,4}]undecane]-1'(7'),8',10'-triene
• Synonyms: 6'-Methoxy-1a',7b'-dihydrospiro[cyclohexane-1,2'-oxireno[c]chromene]

Database IDs

• MDL Number: MFCD12027203
• PubChem SID: 160998329
• PubChem CID: 25219600

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0332036
• LogD (pH = 7.4): 3.0332036
• Log P: 3.0332036
• Molar Refractivity: 66.8577 cm^3
• Polarizability: 26.75284 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false