(2S,4S,4aS,6S,8aS)-2,6-diphenyl-hexahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde hydrate

• ChemBase ID: 138200
• Molecular Formular: C19H20O6
• Molecular Mass: 344.3585
• Monoisotopic Mass: 344.12598836
• SMILES: c1ccc(cc1)[C@H]1OC[C@H]2[C@H](O1)[C@H](O[C@H](O2)c1ccccc1)C=O.O
• Canonical SMILES: O=C[C@H]1O[C@H](O[C@@H]2[C@@H]1O[C@H](OC2)c1ccccc1)c1ccccc1.O
• InChI: InChI=1S/C19H18O5.H2O/c20-11-15-17-16(23-19(22-15)14-9-5-2-6-10-14)12-21-18(24-17)13-7-3-1-4-8-13;/h1-11,15-19H,12H2;1H2/t15-,16+,17-,18+,19-;/m1./s1
• InChIKey: FFMSAKZWUQWAHL-XIRKLXGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,4aS,6S,8aS)-2,6-diphenyl-hexahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde hydrate
• IUPAC Traditional name: (2S,4S,4aS,6S,8aS)-2,6-diphenyl-hexahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde hydrate
• Synonyms: 2,4:3,5-Di-O-benzylidene-aldehydo-D-ribose hydrate; 2,4:3,5-二-O-亚苄基-醛基-D-核糖 水合物

Database IDs

• CAS Number: 32580-00-0(anhydrous)
• MDL Number: MFCD00167212
• PubChem SID: 24860211; 162232458
• PubChem CID: 45051890

CALCULATED PROPERTIES

• Acid pKa: 12.023926
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3921328
• LogD (pH = 7.4): 3.3921225
• Log P: 3.392133
• Molar Refractivity: 85.1503 cm^3
• Polarizability: 34.191315 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149 °C(lit.)
• Optical Rotation: [α]23/D -45°, c = 4 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C19H18O5 · xH2O