7,14-dimethoxy-5-(prop-2-en-1-yl)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

• ChemBase ID: 159679
• Molecular Formular: C19H14O6
• Molecular Mass: 338.31086
• Monoisotopic Mass: 338.07903817
• SMILES: c1(=O)c2c3c4c(o1)c(cc(c4c(=O)oc3c(cc2)OC)CC=C)OC
• Canonical SMILES: C=CCc1cc(OC)c2c3c1c(=O)oc1c3c(c(=O)o2)ccc1OC
• InChI: InChI=1S/C19H14O6/c1-4-5-9-8-12(23-3)17-15-13(9)19(21)25-16-11(22-2)7-6-10(14(15)16)18(20)24-17/h4,6-8H,1,5H2,2-3H3
• InChIKey: PIHIBRXZERHUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,14-dimethoxy-5-(prop-2-en-1-yl)-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
• IUPAC Traditional name: 7,14-dimethoxy-5-(prop-2-en-1-yl)-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
• Synonyms: 3,8-Dimethoxy-1-(2-propenyl)-[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione; 1-Allyl-catellagic Acid Diethyl Ether

Database IDs

• CAS Number: 216374-59-3
• PubChem SID: 162253814
• PubChem CID: 10688373

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.013412
• LogD (pH = 7.4): 3.013412
• Log P: 3.013412
• Molar Refractivity: 89.8977 cm^3
• Polarizability: 35.27121 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - A549680

Taspine intermediate.