(1S,1'S,6R,6'S,9'R,10'R)-5,5,10'-trimethyl-2,2',11'-trioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.01,6]dodecan]-3-ene-6-carbaldehyde

• ChemBase ID: 304074
• Molecular Formular: C20H24O5
• Molecular Mass: 344.40156
• Monoisotopic Mass: 344.16237387
• SMILES: C1=CC(=O)[C@@]2([C@@H](C1(C)C)C=O)COC(=O)[C@]13[C@H]2CC[C@@H](C1)[C@H](C3=O)C
• Canonical SMILES: O=C[C@@H]1C(C)(C)C=CC(=O)[C@@]21COC(=O)[C@]13[C@H]2CC[C@@H](C1)[C@H](C3=O)C
• InChI: InChI=1S/C20H24O5/c1-11-12-4-5-13-19(8-12,16(11)23)17(24)25-10-20(13)14(9-21)18(2,3)7-6-15(20)22/h6-7,9,11-14H,4-5,8,10H2,1-3H3/t11-,12?,13-,14-,19+,20+/m1/s1
• InChIKey: NTFGUZQAIRRLSN-PEWJFJBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,1'S,6R,6'S,9'R,10'R)-5,5,10'-trimethyl-2,2',11'-trioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0^1,^6]dodecan]-3-ene-6-carbaldehyde
• IUPAC Traditional name: (1S,1'S,6R,6'S,9'R,10'R)-5,5,10'-trimethyl-2,2',11'-trioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0^1,^6]dodecan]-3-ene-6-carbaldehyde
• Synonyms: Epieriocalyxin A

Database IDs

• CAS Number: 191545-24-1

CALCULATED PROPERTIES

• Acid pKa: 15.19077
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6992357
• LogD (pH = 7.4): 2.6992354
• Log P: 2.6992357
• Molar Refractivity: 90.9423 cm^3
• Polarizability: 35.436085 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder