(1R,3R,6R,7R,10R)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one

• ChemBase ID: 157564
• Molecular Formular: C25H22O10
• Molecular Mass: 482.43618
• Monoisotopic Mass: 482.1212969
• SMILES: COc1cc(ccc1O)[C@@H]1[C@H]2CO[C@@]3([C@H]2C(=C[C@H]1C3=O)[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O)O
• Canonical SMILES: COc1cc(ccc1O)[C@@H]1[C@H]2CO[C@@]3([C@H]2C(=C[C@H]1C3=O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O)O
• InChI: InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18+,20+,22+,23-,25-/m1/s1
• InChIKey: CYGIJEJDYJOUAN-JSGXPVSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,6R,7R,10R)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-4-oxatricyclo[4.3.1.0^3,^7]dec-8-en-2-one
• IUPAC Traditional name: (1R,3R,6R,7R,10R)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-oxatricyclo[4.3.1.0^3,^7]dec-8-en-2-one
• Synonyms: Silidianin; Silydianin

Database IDs

• CAS Number: 29782-68-1
• EC Number: 249-848-5
• MDL Number: MFCD09970974
• PubChem SID: 162251701
• PubChem CID: 11982272

CALCULATED PROPERTIES

• Acid pKa: 7.8098865
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 1.7752805
• LogD (pH = 7.4): 1.6351521
• Log P: 1.7773876
• Molar Refractivity: 119.5055 cm^3
• Polarizability: 46.10941 Å^3
• Polar Surface Area: 162.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: analytical standard
• Impurities: ≤10.0% residual solvents (GC-HS); ≤5.0% water
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C25H22O10