13,15-dibromo-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: 180982
• Molecular Formular: C17H14Br2O2
• Molecular Mass: 410.09986
• Monoisotopic Mass: 407.93605369
• SMILES: c12c3c(cc(o3)C)C(CCc1oc1c2cc(cc1Br)Br)C
• Canonical SMILES: Cc1cc2c(o1)c1c(CCC2C)oc2c1cc(Br)cc2Br
• InChI: InChI=1S/C17H14Br2O2/c1-8-3-4-14-15(17-11(8)5-9(2)20-17)12-6-10(18)7-13(19)16(12)21-14/h5-8H,3-4H2,1-2H3
• InChIKey: KWNMJZXADQGJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13,15-dibromo-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: 13,15-dibromo-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: 164236892
• PubChem CID: 2751467

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.635706
• LogD (pH = 7.4): 5.635706
• Log P: 5.635706
• Molar Refractivity: 90.2828 cm^3
• Polarizability: 36.2646 Å^3
• Polar Surface Area: 26.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds