(2R,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-2-(ethylsulfanyl)-6-methyloxane

• ChemBase ID: 149445
• Molecular Formular: C29H34O4S
• Molecular Mass: 478.64286
• Monoisotopic Mass: 478.21778057
• SMILES: CCS[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CCS[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C29H34O4S/c1-3-34-29-28(32-21-25-17-11-6-12-18-25)27(31-20-24-15-9-5-10-16-24)26(22(2)33-29)30-19-23-13-7-4-8-14-23/h4-18,22,26-29H,3,19-21H2,1-2H3/t22-,26+,27+,28-,29+/m0/s1
• InChIKey: RZVKVTBAQRMTEH-DQPHOHOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-2-(ethylsulfanyl)-6-methyloxane
• IUPAC Traditional name: (2R,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-2-(ethylsulfanyl)-6-methyloxane
• Synonyms: 2,3,4-Tri-O-benzyl-1-S-ethyl-β-L-thiofucopyranoside; 2,3,4-三-O-苄基-1-S-乙基-β-L-硫代吡喃岩藻糖苷

Database IDs

• CAS Number: 99409-34-4
• MDL Number: MFCD01863530
• PubChem SID: 24871996; 162243610
• PubChem CID: 10896107

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.8243175
• LogD (pH = 7.4): 6.8243175
• Log P: 6.8243175
• Molar Refractivity: 138.1403 cm^3
• Polarizability: 54.891373 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 52-54 °C(lit.)
• Optical Rotation: [α]22/D -15°, c = 1.5 in methylene chloride

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C29H34O4S

DETAILS

Sigma Aldrich - 484849

Packaging
500 mg in glass bottle