15-bromo-4,7-dimethyl-3,11-dioxatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,12,14,16-hexaene

• ChemBase ID: 182871
• Molecular Formular: C17H15BrO2
• Molecular Mass: 331.2038
• Monoisotopic Mass: 330.02554172
• SMILES: c12c3c(cc(o3)C)C(CCc1oc1c2cc(cc1)Br)C
• Canonical SMILES: Brc1ccc2c(c1)c1c(o2)CCC(c2c1oc(c2)C)C
• InChI: InChI=1S/C17H15BrO2/c1-9-3-5-15-16(17-12(9)7-10(2)19-17)13-8-11(18)4-6-14(13)20-15/h4,6-9H,3,5H2,1-2H3
• InChIKey: QPFSYOXDSJTVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-bromo-4,7-dimethyl-3,11-dioxatetracyclo[8.7.0.0^2,^6.0^1^2,^1^7]heptadeca-1(10),2(6),4,12,14,16-hexaene
• IUPAC Traditional name: 15-bromo-4,7-dimethyl-3,11-dioxatetracyclo[8.7.0.0^2,^6.0^1^2,^1^7]heptadeca-1(10),2(6),4,12,14,16-hexaene

Database IDs

• PubChem SID: 164238781
• PubChem CID: 2751472

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8669534
• LogD (pH = 7.4): 4.8669534
• Log P: 4.8669534
• Molar Refractivity: 82.66 cm^3
• Polarizability: 33.427006 Å^3
• Polar Surface Area: 26.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds