(1R,2R,6S,8aR,10aR)-5-formyl-6-hydroxy-8a,10a-dimethyl-3-oxo-1-(propan-2-yl)-1H,2H,3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulen-2-yl acetate

• ChemBase ID: 127624
• Molecular Formular: C22H30O5
• Molecular Mass: 374.4706
• Monoisotopic Mass: 374.20932406
• SMILES: O=CC1=C2C=C3C(=O)[C@H](OC(=O)C)[C@@H]([C@]3(CC[C@@]2(CC[C@@H]1O)C)C)C(C)C
• Canonical SMILES: O=CC1=C2C=C3C(=O)[C@@H]([C@@H]([C@]3(CC[C@@]2(CC[C@@H]1O)C)C)C(C)C)OC(=O)C
• InChI: InChI=1S/C22H30O5/c1-12(2)18-20(27-13(3)24)19(26)16-10-15-14(11-23)17(25)6-7-21(15,4)8-9-22(16,18)5/h10-12,17-18,20,25H,6-9H2,1-5H3/t17-,18-,20+,21-,22-/m0/s1
• InChIKey: KCPNSIPCHJTGHJ-MYHSIESUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,8aR,10aR)-5-formyl-6-hydroxy-8a,10a-dimethyl-3-oxo-1-(propan-2-yl)-1H,2H,3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulen-2-yl acetate
• IUPAC Traditional name: guanacastepene A
• Synonyms: Guanacastepene A

Database IDs

• CAS Number: 263357-41-1
• PubChem SID: 162221942
• PubChem CID: 10384802
• Chemspider ID: 8560244
• Wikipedia Title: Guanacastepene_A

CALCULATED PROPERTIES

• Acid pKa: 14.397051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5002098
• LogD (pH = 7.4): 2.5002098
• Log P: 2.5002098
• Molar Refractivity: 102.7976 cm^3
• Polarizability: 40.123962 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true