(2S,4aS,6aR,7R,9R,10aS,10bS)-2-(furan-3-yl)-6a,9-dihydroxy-10b-methyl-4,6-dioxo-dodecahydro-1H-naphtho[2,1-c]pyran-7-carboxylic acid

• ChemBase ID: 304916
• Molecular Formular: C19H22O8
• Molecular Mass: 378.37318
• Monoisotopic Mass: 378.13146766
• SMILES: [C@@H]1(C[C@H]([C@@]2([C@@H](C1)[C@]1([C@H](CC2=O)C(=O)O[C@@H](C1)c1cocc1)C)O)C(=O)O)O
• Canonical SMILES: O[C@H]1C[C@@H](C(=O)O)[C@@]2([C@@H](C1)[C@]1(C)C[C@H](OC(=O)[C@H]1CC2=O)c1cocc1)O
• InChI: InChI=1S/C19H22O8/c1-18-7-13(9-2-3-26-8-9)27-17(24)12(18)6-15(21)19(25)11(16(22)23)4-10(20)5-14(18)19/h2-3,8,10-14,20,25H,4-7H2,1H3,(H,22,23)/t10-,11-,12+,13-,14-,18+,19-/m0/s1
• InChIKey: VFBSFVHKKKXNHM-JFQAYLLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aS,6aR,7R,9R,10aS,10bS)-2-(furan-3-yl)-6a,9-dihydroxy-10b-methyl-4,6-dioxo-dodecahydro-1H-naphtho[2,1-c]pyran-7-carboxylic acid
• IUPAC Traditional name: (2S,4aS,6aR,7R,9R,10aS,10bS)-2-(furan-3-yl)-6a,9-dihydroxy-10b-methyl-4,6-dioxo-octahydro-1H-naphtho[2,1-c]pyran-7-carboxylic acid
• Synonyms: Diosbulbin J

Database IDs

• CAS Number: 1187951-06-9

CALCULATED PROPERTIES

• Acid pKa: 4.244624
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.95972395
• LogD (pH = 7.4): -2.685782
• Log P: 0.31682327
• Molar Refractivity: 89.1 cm^3
• Polarizability: 35.436405 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0