(1R,10R)-4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

• ChemBase ID: 305987
• Molecular Formular: C25H28O4
• Molecular Mass: 392.48742
• Monoisotopic Mass: 392.19875938
• SMILES: c1(c(cc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2CC=C(C)C)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1ccc(c2CC=C(C)C)O)C
• InChI: InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1
• InChIKey: LDKAMVCGTURXMH-CPJSRVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,10R)-4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol
• IUPAC Traditional name: (1R,10R)-4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol
• Synonyms: Erythrabyssin II

Database IDs

• CAS Number: 77263-06-0

CALCULATED PROPERTIES

• Acid pKa: 8.98368
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.8203216
• LogD (pH = 7.4): 5.8092833
• Log P: 5.820463
• Molar Refractivity: 117.0644 cm^3
• Polarizability: 44.39384 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder