(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl acetate

• ChemBase ID: 187660
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: [C@@H]12Oc3c([C@@H]1COc1c2ccc(c1)OC(=O)C)cc1c(c3)OCO1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1
• InChI: InChI=1S/C18H14O6/c1-9(19)23-10-2-3-11-14(4-10)20-7-13-12-5-16-17(22-8-21-16)6-15(12)24-18(11)13/h2-6,13,18H,7-8H2,1H3/t13-,18-/m0/s1
• InChIKey: WZECBNBWQFRXNF-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.0^2,^1^0.0^4,^8.0^1^3,^1^8]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl acetate
• IUPAC Traditional name: (1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.0^2,^1^0.0^4,^8.0^1^3,^1^8]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl acetate

Database IDs

• PubChem SID: 164243570
• PubChem CID: 159637

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2009544
• LogD (pH = 7.4): 2.2009544
• Log P: 2.2009544
• Molar Refractivity: 81.5163 cm^3
• Polarizability: 32.20481 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds