(3aR,5R,6S,6aR)-5-[(benzyloxy)methyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl 2-chloroacetate

• ChemBase ID: 136779
• Molecular Formular: C17H21ClO6
• Molecular Mass: 356.79804
• Monoisotopic Mass: 356.10266607
• SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)COCc1ccccc1)OC(=O)CCl)C
• Canonical SMILES: ClCC(=O)O[C@H]1[C@@H](COCc2ccccc2)O[C@H]2[C@@H]1OC(O2)(C)C
• InChI: InChI=1S/C17H21ClO6/c1-17(2)23-15-14(22-13(19)8-18)12(21-16(15)24-17)10-20-9-11-6-4-3-5-7-11/h3-7,12,14-16H,8-10H2,1-2H3/t12-,14+,15-,16-/m1/s1
• InChIKey: ZPRVBHKLXAPLQI-SLBVQIDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,6aR)-5-[(benzyloxy)methyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl 2-chloroacetate
• IUPAC Traditional name: (3aR,5R,6S,6aR)-5-[(benzyloxy)methyl]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl 2-chloroacetate
• Synonyms: 1,2-O-Isopropylidene-5-O-benzl-α-D-xylofuranose Chloroacetyl; Chloroacetic acid 5-benzyloxymethyl-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxo-6-yl ester; 3-O-Chloroacetyl-5-O-benzyl-1,2-O-isopropylidene-(α)-D-xylofuranose

Database IDs

• CAS Number: 352530-47-3
• MDL Number: MFCD03093962
• PubChem SID: 24878418; 162231048
• PubChem CID: 16217028

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7462893
• LogD (pH = 7.4): 2.7462893
• Log P: 2.7462893
• Molar Refractivity: 85.4364 cm^3
• Polarizability: 34.597385 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.315 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.504(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Empirical Formula (Hill Notation): C17H21ClO6