(1S,2'R,3'aR,4'S,6S,7'aS)-2',6-dihydroxy-2',4,4'-trimethyl-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-ene-5,7'-dione

• ChemBase ID: 304816
• Molecular Formular: C15H20O6
• Molecular Mass: 296.3157
• Monoisotopic Mass: 296.12598836
• SMILES: C1OC(=O)[C@@H]2[C@H]([C@@H]1C)[C@]1([C@](O2)(C)O)[C@@H](C(=O)C(=CC1)C)O
• Canonical SMILES: C[C@@H]1COC(=O)[C@@H]2[C@H]1[C@]1(CC=C(C(=O)[C@H]1O)C)[C@](O2)(C)O
• InChI: InChI=1S/C15H20O6/c1-7-4-5-15(12(17)10(7)16)9-8(2)6-20-13(18)11(9)21-14(15,3)19/h4,8-9,11-12,17,19H,5-6H2,1-3H3/t8-,9+,11+,12-,14-,15+/m1/s1
• InChIKey: OGOHSCJKRSLFLO-UOMAJYNRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2'R,3'aR,4'S,6S,7'aS)-2',6-dihydroxy-2',4,4'-trimethyl-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-ene-5,7'-dione
• IUPAC Traditional name: (1S,2'R,3'aR,4'S,6S,7'aS)-2',6-dihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-ene-5,7'-dione
• Synonyms: Cyclocalopin A

Database IDs

• CAS Number: 486430-94-8

CALCULATED PROPERTIES

• Acid pKa: 11.689888
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6183834
• LogD (pH = 7.4): 0.6183614
• Log P: 0.61838365
• Molar Refractivity: 72.7163 cm^3
• Polarizability: 28.816523 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder