(7R)-13,15-dibromo-7-(4-methoxyphenyl)-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: 185927
• Molecular Formular: C24H20Br2O3
• Molecular Mass: 516.2218
• Monoisotopic Mass: 513.9779185
• SMILES: c12c3c(oc4c3cc(cc4Br)Br)CC[C@@](c1cc(o2)C)(c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)[C@@]1(C)CCc2c(c3c1cc(o3)C)c1c(o2)c(Br)cc(c1)Br
• InChI: InChI=1S/C24H20Br2O3/c1-13-10-18-23(28-13)21-17-11-15(25)12-19(26)22(17)29-20(21)8-9-24(18,2)14-4-6-16(27-3)7-5-14/h4-7,10-12H,8-9H2,1-3H3/t24-/m1/s1
• InChIKey: NUJAIHAJIZSSBS-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R)-13,15-dibromo-7-(4-methoxyphenyl)-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: (7R)-13,15-dibromo-7-(4-methoxyphenyl)-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: 164241837
• PubChem CID: 2254710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.9118857
• LogD (pH = 7.4): 6.9118857
• Log P: 6.9118857
• Molar Refractivity: 131.8105 cm^3
• Polarizability: 48.30562 Å^3
• Polar Surface Area: 35.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds