(1S,2S,4R,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl (2E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

• ChemBase ID: 201037
• Molecular Formular: C20H26O7
• Molecular Mass: 378.41624
• Monoisotopic Mass: 378.16785317
• SMILES: [C@@H]12O[C@@]1(CCC=C(C[C@@H]([C@@H]1[C@@H]2OC(=O)C1=C)OC(=O)/C(=C/CO)/CO)C)C
• Canonical SMILES: OC/C=C(/C(=O)O[C@H]1CC(=CCC[C@@]2([C@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C)C)\CO
• InChI: InChI=1S/C20H26O7/c1-11-5-4-7-20(3)17(27-20)16-15(12(2)18(23)26-16)14(9-11)25-19(24)13(10-22)6-8-21/h5-6,14-17,21-22H,2,4,7-10H2,1,3H3/b11-5+,13-6+/t14-,15+,16-,17-,20+/m0/s1
• InChIKey: SUXRDYUTTDFKDJ-SQQUWDRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0^2,^4]tetradec-7-en-10-yl (2E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
• IUPAC Traditional name: (1S,2S,4R,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0^2,^4]tetradec-7-en-10-yl (2E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

Database IDs

• PubChem SID: 164256947
• PubChem CID: 16399773

CALCULATED PROPERTIES

• Acid pKa: 5.917924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.238153
• LogD (pH = 7.4): -0.03636474
• Log P: 1.3775257
• Molar Refractivity: 97.5028 cm^3
• Polarizability: 38.193874 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds