(1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-(propan-2-yl)-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione

• ChemBase ID: 306164
• Molecular Formular: C19H22O7
• Molecular Mass: 362.37378
• Monoisotopic Mass: 362.13655304
• SMILES: [C@@H]12[C@@H]([C@]3([C@H]4[C@]([C@@H]1O2)(c1c([C@H]([C@H]4OC3=O)O)c(oc(=O)c1)C(C)C)C)C)O
• Canonical SMILES: O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@@H]3O[C@@H]3[C@@H]([C@]3([C@@H]1[C@@H]([C@@H]2O)OC3=O)C)O
• InChI: InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13-,14-,15+,16-,18-,19-/m1/s1
• InChIKey: DGNOPGIIPQKNHD-RSKPZANQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-(propan-2-yl)-3,8,13-trioxapentacyclo[7.7.1.0^2,^4.0^6,^1^7.0^1^1,^1^6]heptadeca-11,15-diene-7,14-dione
• IUPAC Traditional name: (1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-12-isopropyl-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.0^2,^4.0^6,^1^7.0^1^1,^1^6]heptadeca-11,15-diene-7,14-dione
• Synonyms: Nagilactone C

Database IDs

• CAS Number: 24338-53-2

CALCULATED PROPERTIES

• Acid pKa: 13.109088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19968289
• LogD (pH = 7.4): 0.19968204
• Log P: 0.19968289
• Molar Refractivity: 88.4692 cm^3
• Polarizability: 35.191875 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder