(2E,4E)-5-[(1R,7S,8R,9R)-7-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid

• ChemBase ID: 304295
• Molecular Formular: C20H26O5
• Molecular Mass: 346.41744
• Monoisotopic Mass: 346.17802393
• SMILES: [C@]123[C@@](CCC(=CC1)C)(O)[C@@H]([C@](OC2=O)(/C=C/C=C(/C(=O)O)\C)C)CC3
• Canonical SMILES: CC1=CC[C@@]23[C@@](CC1)(O)[C@H](CC2)[C@@](OC3=O)(C)/C=C/C=C(/C(=O)O)\C
• InChI: InChI=1S/C20H26O5/c1-13-6-10-19-11-8-15(20(19,24)12-7-13)18(3,25-17(19)23)9-4-5-14(2)16(21)22/h4-6,9,15,24H,7-8,10-12H2,1-3H3,(H,21,22)/b9-4+,14-5+/t15-,18+,19+,20-/m0/s1
• InChIKey: MQOMHFMKUJFDBH-SWRVIOJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-5-[(1R,7S,8R,9R)-7-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0^1,^7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
• IUPAC Traditional name: (2E,4E)-5-[(1R,7S,8R,9R)-7-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0^1,^7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
• Synonyms: Deacetylpseudolaric acid A

Database IDs

• CAS Number: 82508-37-0

CALCULATED PROPERTIES

• Acid pKa: 4.2666335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6797234
• LogD (pH = 7.4): -0.051470526
• Log P: 2.9355614
• Molar Refractivity: 95.4937 cm^3
• Polarizability: 36.571453 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5