[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate

C22H25NO10S — CID 101234128

IUPAC[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate
SMILESCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H25NO10S/c1-5-34-21-22(29,23-19(27)14-8-6-7-9-15(14)20(23)28)18(32-13(4)26)17(31-12(3)25)16(33-21)10-30-11(2)24/h6-9,16-18,21,29H,5,10H2,1-4H3/t16-,17-,18+,21+,22-/m1/s1
InChIKeySPPYDIJDTDZOEV-XPMXXILHSA-N
MW495.51 g/mol
LogP0.88
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate (PubChem CID 101234128) has the molecular formula C22H25NO10S and a molecular weight of 495.51 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate
PubChem CID101234128
Molecular FormulaC22H25NO10S
Molecular Weight495.51 g/mol
Exact Mass495.12
IUPAC Name[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate
SMILESCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H25NO10S/c1-5-34-21-22(29,23-19(27)14-8-6-7-9-15(14)20(23)28)18(32-13(4)26)17(31-12(3)25)16(33-21)10-30-11(2)24/h6-9,16-18,21,29H,5,10H2,1-4H3/t16-,17-,18+,21+,22-/m1/s1
InChIKeySPPYDIJDTDZOEV-XPMXXILHSA-N
XLogP0.88
TPSA145.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 10435139
[3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
CID 14727652
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
CID 11037504
[(2R,3S,4S,5R)-3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 71299584
[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
CID 124546018
[(3S,4R,5R,6S)-4,5-diacetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3-fluorooxan-2-yl]methyl acetate
CID 170261741
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate
CID 56993248
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 18393358
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-cyano-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 101269036
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenoxyoxan-2-yl]methyl acetate
CID 67555011
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 102119740
[(2R,3S,4R,5R,6S)-4,6-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11828773

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate (CID 101234128) is [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate is CCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is SPPYDIJDTDZOEV-XPMXXILHSA-N. The full InChI is InChI=1S/C22H25NO10S/c1-5-34-21-22(29,23-19(27)14-8-6-7-9-15(14)20(23)28)18(32-13(4)26)17(31-12(3)25)16(33-21)10-30-11(2)24/h6-9,16-18,21,29H,5,10H2,1-4H3/t16-,17-,18+,21+,22-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 495.51 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101234128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).