(1R,12R)-7-(prop-1-en-2-yl)-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13,15,17-hexaen-16-ol

• ChemBase ID: 305668
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c1(ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc1c2CC(O1)C(=C)C)O
• Canonical SMILES: CC(=C)C1Oc2c(C1)c1O[C@@H]3[C@H](c1cc2)COc1c3ccc(c1)O
• InChI: InChI=1S/C20H18O4/c1-10(2)17-8-14-16(23-17)6-5-12-15-9-22-18-7-11(21)3-4-13(18)20(15)24-19(12)14/h3-7,15,17,20-21H,1,8-9H2,2H3/t15-,17?,20-/m0/s1
• InChIKey: MVIZRSMIUOYJNY-NUSPTKLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,12R)-7-(prop-1-en-2-yl)-6,11,19-trioxapentacyclo[10.8.0.0^2,^1^0.0^5,^9.0^1^3,^1^8]icosa-2(10),3,5(9),13,15,17-hexaen-16-ol
• IUPAC Traditional name: (1R,12R)-7-(prop-1-en-2-yl)-6,11,19-trioxapentacyclo[10.8.0.0^2,^1^0.0^5,^9.0^1^3,^1^8]icosa-2(10),3,5(9),13,15,17-hexaen-16-ol
• Synonyms: Barbacarpan

Database IDs

• CAS Number: 213912-46-0

CALCULATED PROPERTIES

• Acid pKa: 9.420754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5834382
• LogD (pH = 7.4): 3.5793948
• Log P: 3.5834901
• Molar Refractivity: 89.4856 cm^3
• Polarizability: 34.69317 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder