(2R,3R,4R)-3-(benzyloxy)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-ol

• ChemBase ID: 136917
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: c1ccc(cc1)CO[C@@H]1[C@@H](C=CO[C@@H]1CO)O
• Canonical SMILES: OC[C@H]1OC=C[C@H]([C@H]1OCc1ccccc1)O
• InChI: InChI=1S/C13H16O4/c14-8-12-13(11(15)6-7-16-12)17-9-10-4-2-1-3-5-10/h1-7,11-15H,8-9H2/t11-,12-,13-/m1/s1
• InChIKey: OIWQZGBSQDJVJN-JHJVBQTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R)-3-(benzyloxy)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-ol
• IUPAC Traditional name: (2R,3R,4R)-3-(benzyloxy)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-ol
• Synonyms: 4-O-Benzyl-D-galactal; 4-O-苄基-D-半乳醛

Database IDs

• CAS Number: 157380-76-2
• PubChem SID: 162231184; 24873096
• PubChem CID: 2734726

CALCULATED PROPERTIES

• Acid pKa: 13.595229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.73025954
• LogD (pH = 7.4): 0.73025924
• Log P: 0.73025954
• Molar Refractivity: 63.1429 cm^3
• Polarizability: 24.878782 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103 °C(lit.)
• Optical Rotation: [α]20/D -22°, c = 1 in chloroform

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H16O4