(1S,10S)-14-methoxy-15-(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-5,10-diol

• ChemBase ID: 306039
• Molecular Formular: C21H22O5
• Molecular Mass: 354.39638
• Monoisotopic Mass: 354.1467238
• SMILES: c1(ccc2c(c1)OC[C@@]1([C@H]2Oc2c1ccc(c2CC=C(C)C)OC)O)O
• Canonical SMILES: COc1ccc2c(c1CC=C(C)C)O[C@@H]1[C@@]2(O)COc2c1ccc(c2)O
• InChI: InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3/t20-,21+/m0/s1
• InChIKey: ZHPYEBFYLDGZKF-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10S)-14-methoxy-15-(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-5,10-diol
• IUPAC Traditional name: (1S,10S)-14-methoxy-15-(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-5,10-diol
• Synonyms: Erythrabyssin I; Cristacarpin

Database IDs

• CAS Number: 74515-47-2

CALCULATED PROPERTIES

• Acid pKa: 9.413438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5825574
• LogD (pH = 7.4): 3.5784454
• Log P: 3.5826101
• Molar Refractivity: 98.3918 cm^3
• Polarizability: 38.035465 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder