[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-methylphenyl)sulfanyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-methylphenyl)sulfanyl]oxan-2-yl]methyl acetate

CAS: 28244-94-2

Formula: C21H26O9S

SMILES: CC(=O)OC[C@H]1O[C@@H](SC2=CC=C(C)C=C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

IUPAC: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-methylphenyl)sulfanyl]oxan-2-yl]methyl acetate

InChI: InChI=1S/C21H26O9S/c1-11-6-8-16(9-7-11)31-21-20(29-15(5)25)19(28-14(4)24)18(27-13(3)23)17(30-21)10-26-12(2)22/h6-9,17-21H,10H2,1-5H3/t17-,18-,19+,20-,21+/m1/s1

Composition: C (55.50%), H (5.77%), O (31.68%), S (7.05%)

Molar Mass: 454.49

Atom Count: 57

Heavy Atom Count: 31

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	5
Exact Mass	454.129753591
Formal Charge	0
FSP3	0.52
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
InChIKey	XRFOIRMXQHXTRL-ADAARDCZSA-N
Lipinski's Rule of Five	1
Molar Refractivity	108.37
Topological Polar Surface Area	114.43
Polarizability	44.11
Ring Count	2
Rotatable Bond Count	11

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