2,2-dimethyl-12-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4,6,7,8,9,10-octahydro-1,11-dioxatetraphen-10-one

• ChemBase ID: 218273
• Molecular Formular: C24H30O9
• Molecular Mass: 462.4896
• Monoisotopic Mass: 462.18898254
• SMILES: c12c(c3c(cc1c1c(c(=O)o2)CCCC1)CCC(O3)(C)C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c3OC(C)(C)CCc3cc3c2oc(=O)c2c3CCCC2)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C24H30O9/c1-24(2)8-7-11-9-14-12-5-3-4-6-13(12)22(29)31-20(14)21(19(11)33-24)32-23-18(28)17(27)16(26)15(10-25)30-23/h9,15-18,23,25-28H,3-8,10H2,1-2H3/t15-,16+,17+,18-,23+/m1/s1
• InChIKey: UVGZFIJRJBXEFQ-ADHONKBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-12-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4,6,7,8,9,10-octahydro-1,11-dioxatetraphen-10-one
• IUPAC Traditional name: 2,2-dimethyl-12-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,6,7,8,9-hexahydro-1,11-dioxatetraphen-10-one

Database IDs

• PubChem SID: 164274183
• PubChem CID: 16408246

CALCULATED PROPERTIES

• Acid pKa: 12.199886
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.3560202
• LogD (pH = 7.4): 1.3560134
• Log P: 1.3560203
• Molar Refractivity: 115.1436 cm^3
• Polarizability: 45.71578 Å^3
• Polar Surface Area: 134.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds