(3aR,4R,7aR)-4-({[tris(propan-2-yl)silyl]oxy}methyl)-2H,3aH,4H,7aH-[1,3]dioxolo[4,5-c]pyran-2-one

• ChemBase ID: 135404
• Molecular Formular: C16H28O5Si
• Molecular Mass: 328.47602
• Monoisotopic Mass: 328.17060053
• SMILES: CC(C)[Si](C(C)C)(C(C)C)OC[C@@H]1[C@H]2[C@@H](C=CO1)OC(=O)O2
• Canonical SMILES: CC([Si](C(C)C)(C(C)C)OC[C@H]1OC=C[C@@H]2[C@H]1OC(=O)O2)C
• InChI: InChI=1S/C16H28O5Si/c1-10(2)22(11(3)4,12(5)6)19-9-14-15-13(7-8-18-14)20-16(17)21-15/h7-8,10-15H,9H2,1-6H3/t13-,14-,15-/m1/s1
• InChIKey: CMJIHDNAPZTYCJ-RBSFLKMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4R,7aR)-4-({[tris(propan-2-yl)silyl]oxy}methyl)-2H,3aH,4H,7aH-[1,3]dioxolo[4,5-c]pyran-2-one
• IUPAC Traditional name: (3aR,4R,7aR)-4-{[(triisopropylsilyl)oxy]methyl}-3aH,4H,7aH-[1,3]dioxolo[4,5-c]pyran-2-one
• Synonyms: 6-O-(Triisopropylsilyl)-D-galactal cyclic carbonate; 6-O-(三异丙基甲硅烷)-D-半乳醛环碳酸

Database IDs

• CAS Number: 149625-80-9
• PubChem SID: 162229678; 24870139
• PubChem CID: 11045708

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0125
• LogD (pH = 7.4): 4.0125
• Log P: 4.0125
• Molar Refractivity: 79.7542 cm^3
• Polarizability: 34.315228 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -52 °C(lit.)
• Density: 1.087 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4825(lit.)
• Optical Rotation: [α]23/D -69°, c = 2.3 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H28O5Si