(1R,1'S,2R,6'S,7'R,9'S)-7'-hydroxy-3,3-dimethyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.01,6]dodecane]-2-carbaldehyde

• ChemBase ID: 304579
• Molecular Formular: C20H26O5
• Molecular Mass: 346.41744
• Monoisotopic Mass: 346.17802393
• SMILES: [C@]12(COC(=O)[C@]34[C@H]1[C@@H](C[C@H](C3)C(=C)C4=O)O)CCCC([C@H]2C=O)(C)C
• Canonical SMILES: O=C[C@@H]1C(C)(C)CCC[C@@]21COC(=O)[C@]13[C@H]2[C@H](O)C[C@H](C1)C(=C)C3=O
• InChI: InChI=1S/C20H26O5/c1-11-12-7-13(22)15-19(6-4-5-18(2,3)14(19)9-21)10-25-17(24)20(15,8-12)16(11)23/h9,12-15,22H,1,4-8,10H2,2-3H3/t12-,13-,14-,15+,19+,20+/m1/s1
• InChIKey: KIJKAQHLSSAHOL-HZWIUQJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,1'S,2R,6'S,7'R,9'S)-7'-hydroxy-3,3-dimethyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0^1,^6]dodecane]-2-carbaldehyde
• IUPAC Traditional name: (1R,1'S,2R,6'S,7'R,9'S)-7'-hydroxy-3,3-dimethyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0^1,^6]dodecane]-2-carbaldehyde
• Synonyms: Trichorabdal A

Database IDs

• CAS Number: 85329-59-5

CALCULATED PROPERTIES

• Acid pKa: 14.851301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9682521
• LogD (pH = 7.4): 1.968252
• Log P: 1.9682521
• Molar Refractivity: 90.5517 cm^3
• Polarizability: 35.97793 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder