(1S,5S,6R,7R)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione

• ChemBase ID: 305900
• Molecular Formular: C22H26O6
• Molecular Mass: 386.43824
• Monoisotopic Mass: 386.17293855
• SMILES: [C@H]1([C@H]([C@]2(C=C(C(=O)[C@H]1C2=O)OC)CC=C)C)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: C=CC[C@@]12C=C(OC)C(=O)[C@@H](C2=O)[C@@H]([C@H]1C)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H26O6/c1-7-8-22-11-16(27-5)19(23)18(21(22)24)17(12(22)2)13-9-14(25-3)20(28-6)15(10-13)26-4/h7,9-12,17-18H,1,8H2,2-6H3/t12-,17+,18-,22-/m1/s1
• InChIKey: OKURGHZJDGLSIP-LTALHYLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S,6R,7R)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
• IUPAC Traditional name: (1S,5S,6R,7R)-3-methoxy-6-methyl-5-(prop-2-en-1-yl)-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
• Synonyms: 5-Allyl-3-methoxy-6-methyl-7-(3,4,5-tri methoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione

Database IDs

• CAS Number: 106894-43-3

CALCULATED PROPERTIES

• Acid pKa: 14.216781
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4111428
• LogD (pH = 7.4): 3.4111426
• Log P: 3.4111428
• Molar Refractivity: 106.4282 cm^3
• Polarizability: 40.738667 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder