(1R,2R,3S,4R,10R)-2-hydroxy-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-4-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 207287
• Molecular Formular: C25H36O7
• Molecular Mass: 448.54914
• Monoisotopic Mass: 448.24610349
• SMILES: [C@H]12O[C@@]1(CCC=C(C[C@H]([C@H]([C@H]2O)C(C)C)OC(=O)c1cc(c(c(c1)OC)OC)OC)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)O[C@@H]1CC(=CCC[C@@]2([C@@H]([C@@H]([C@@H]1C(C)C)O)O2)C)C
• InChI: InChI=1S/C25H36O7/c1-14(2)20-17(11-15(3)9-8-10-25(4)23(32-25)21(20)26)31-24(27)16-12-18(28-5)22(30-7)19(13-16)29-6/h9,12-14,17,20-21,23,26H,8,10-11H2,1-7H3/t17-,20-,21-,23-,25-/m1/s1
• InChIKey: JOMAEHBZUXNYRX-OISJYKBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4R,10R)-2-hydroxy-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-4-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: (1R,2R,3S,4R,10R)-2-hydroxy-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164263197
• PubChem CID: 39367796

CALCULATED PROPERTIES

• Acid pKa: 13.770892
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.0065656
• LogD (pH = 7.4): 4.0065656
• Log P: 4.0065656
• Molar Refractivity: 121.3327 cm^3
• Polarizability: 47.72449 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds