(1S,10S)-5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11(16),12,14-hexaen-10-ol

• ChemBase ID: 305971
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: c1(ccc2c(c1)OC[C@@]1([C@H]2Oc2c1ccc(c2)OC)O)OC
• Canonical SMILES: COc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1ccc(c2)OC)O
• InChI: InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m0/s1
• InChIKey: VVPGAJNPGZZNBM-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10S)-5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2,4,6,11(16),12,14-hexaen-10-ol
• IUPAC Traditional name: (1S,10S)-5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2,4,6,11(16),12,14-hexaen-10-ol
• Synonyms: (-)-Variabilin

Database IDs

• CAS Number: 370102-93-5

CALCULATED PROPERTIES

• Acid pKa: 12.036948
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9999369
• LogD (pH = 7.4): 1.999927
• Log P: 1.999937
• Molar Refractivity: 78.6313 cm^3
• Polarizability: 31.00197 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder