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[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-(1,3-dioxoisoindol-2-yl)-6-(methylsulfanyl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-(1,3-dioxoisoindol-2-yl)-6-(methylsulfanyl)oxan-2-yl]methyl acetate

CAS: 79528-48-6

Formula: C21H23NO9S

SMILES: [H][C@@]1([C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)SC)N1C(=O)C2=CC=CC=C2C1=O

IUPAC: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-6-(methylsulfanyl)oxan-2-yl]methyl acetate

InChI: InChI=1S/C21H23NO9S/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)16(21(31-15)32-4)22-19(26)13-7-5-6-8-14(13)20(22)27/h5-8,15-18,21H,9H2,1-4H3/t15-,16+,17+,18-,21+/m1/s1

Composition: C (54.19%), H (4.98%), N (3.01%), O (30.93%), S (6.89%)

Molar Mass: 465.47

Atom Count: 55

Heavy Atom Count: 32

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 5
Exact Mass 465.109352499
Formal Charge 0
FSP3 0.48
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 0
InChIKey QNHCRERIIKDXAI-PLQGUWCTSA-N
Lipinski's Rule of Five 1
Molar Refractivity 110.2
Topological Polar Surface Area 125.51
Polarizability 43.63
Ring Count 3
Rotatable Bond Count 9

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