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

C22H25NO9S — CID 11038150

IUPAC[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-2-yl]methyl acetate
SMILESCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H25NO9S/c1-5-33-22-17(23-20(27)14-8-6-7-9-15(14)21(23)28)19(31-13(4)26)18(30-12(3)25)16(32-22)10-29-11(2)24/h6-9,16-19,22H,5,10H2,1-4H3/t16-,17-,18-,19-,22+/m1/s1
InChIKeyZGCHNHSVSFNZPW-UGVAJALESA-N
MW479.51 g/mol
LogP1.56
Rot. Bonds7

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

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-2-yl]methyl acetate (PubChem CID 11038150) has the molecular formula C22H25NO9S and a molecular weight of 479.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-2-yl]methyl acetate
PubChem CID11038150
Molecular FormulaC22H25NO9S
Molecular Weight479.51 g/mol
Exact Mass479.13
IUPAC Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-2-yl]methyl acetate
SMILESCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H25NO9S/c1-5-33-22-17(23-20(27)14-8-6-7-9-15(14)21(23)28)19(31-13(4)26)18(30-12(3)25)16(32-22)10-29-11(2)24/h6-9,16-19,22H,5,10H2,1-4H3/t16-,17-,18-,19-,22+/m1/s1
InChIKeyZGCHNHSVSFNZPW-UGVAJALESA-N
XLogP1.56
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-2-yl]methyl acetate (CID 11038150) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-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@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is ZGCHNHSVSFNZPW-UGVAJALESA-N. The full InChI is InChI=1S/C22H25NO9S/c1-5-33-22-17(23-20(27)14-8-6-7-9-15(14)21(23)28)19(31-13(4)26)18(30-12(3)25)16(32-22)10-29-11(2)24/h6-9,16-19,22H,5,10H2,1-4H3/t16-,17-,18-,19-,22+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 479.51 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 11038150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).