(1S,9S)-14-methoxy-17-methyl-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene

• ChemBase ID: 180810
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: [C@@H]12Oc3c([C@@H](Oc4c1cccc4OC)C2C)cccc3
• Canonical SMILES: COc1cccc2c1O[C@H]1C([C@@H]2Oc2c1cccc2)C
• InChI: InChI=1S/C17H16O3/c1-10-15-11-6-3-4-8-13(11)19-16(10)12-7-5-9-14(18-2)17(12)20-15/h3-10,15-16H,1-2H3/t10?,15-,16-/m0/s1
• InChIKey: XIEVWUKEQUCDRJ-OSNLWWKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-14-methoxy-17-methyl-8,16-dioxatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadeca-2,4,6,10(15),11,13-hexaene
• IUPAC Traditional name: (1S,9S)-14-methoxy-17-methyl-8,16-dioxatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadeca-2,4,6,10(15),11,13-hexaene

Database IDs

• PubChem SID: 164236720
• PubChem CID: 16395054

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.463225
• LogD (pH = 7.4): 3.463225
• Log P: 3.463225
• Molar Refractivity: 75.268 cm^3
• Polarizability: 29.68885 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds