(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 3-chloro-2-hydroxy-2-methylpropanoate

• ChemBase ID: 206167
• Molecular Formular: C19H24Cl2O7
• Molecular Mass: 435.29566
• Monoisotopic Mass: 434.08990847
• SMILES: [C@@H]12[C@@H]3[C@H](C(=C)C(=O)O3)[C@@H](OC(=O)C(O)(CCl)C)CC(=C)[C@@H]1C[C@@H]([C@]2(O)CCl)O
• Canonical SMILES: ClC[C@@]1(O)[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)OC(=O)C(CCl)(O)C
• InChI: InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18?,19+/m0/s1
• InChIKey: NUVAJKJDTZTFLK-HTPAGNOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 3-chloro-2-hydroxy-2-methylpropanoate
• IUPAC Traditional name: (3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-4-yl 3-chloro-2-hydroxy-2-methylpropanoate

Database IDs

• PubChem SID: 164262077
• PubChem CID: 14021483

CALCULATED PROPERTIES

• Acid pKa: 11.788896
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.89200246
• LogD (pH = 7.4): 0.89198494
• Log P: 0.89200264
• Molar Refractivity: 100.0367 cm^3
• Polarizability: 40.33731 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:1)
• Classification: Rare Genuine Natural Compounds