(1S,2'R,3'aR,4'S,6S,7'aS)-2'-hydroxy-2',4,4'-trimethyl-5,7'-dioxo-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-6-yl acetate

• ChemBase ID: 304811
• Molecular Formular: C17H22O7
• Molecular Mass: 338.35238
• Monoisotopic Mass: 338.13655304
• SMILES: C1OC(=O)[C@@H]2[C@H]([C@@H]1C)[C@]1([C@](O2)(C)O)[C@@H](C(=O)C(=CC1)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1C(=O)C(=CC[C@@]21[C@H]1[C@H](C)COC(=O)[C@H]1O[C@@]2(C)O)C
• InChI: InChI=1S/C17H22O7/c1-8-5-6-17(14(12(8)19)23-10(3)18)11-9(2)7-22-15(20)13(11)24-16(17,4)21/h5,9,11,13-14,21H,6-7H2,1-4H3/t9-,11+,13+,14-,16-,17+/m1/s1
• InChIKey: RFOIMKJJHPMORA-CNORLRFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2'R,3'aR,4'S,6S,7'aS)-2'-hydroxy-2',4,4'-trimethyl-5,7'-dioxo-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-6-yl acetate
• IUPAC Traditional name: (1S,2'R,3'aR,4'S,6S,7'aS)-2'-hydroxy-2',4,4'-trimethyl-5,7'-dioxo-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-6-yl acetate
• Synonyms: O-Acetylcyclocalopin A

Database IDs

• CAS Number: 486430-93-7

CALCULATED PROPERTIES

• Acid pKa: 11.722639
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0595088
• LogD (pH = 7.4): 1.0594884
• Log P: 1.059509
• Molar Refractivity: 81.8678 cm^3
• Polarizability: 32.672497 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder