2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione

C21H23NO9S — CID 70254478

IUPAC2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione
SMILESCS[C@@H]1O[C@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H23NO9S/c1-9(23)14(26)16-21(30,11(3)25)20(29,10(2)24)15(19(31-16)32-4)22-17(27)12-7-5-6-8-13(12)18(22)28/h5-8,14-16,19,26,29-30H,1-4H3/t14?,15-,16-,19+,20-,21-/m1/s1
InChIKeyMEKZJPWUAOILEP-HWLZECJNSA-N
MW465.48 g/mol
LogP-0.67
Rot. Bonds6

About 2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione

2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione (PubChem CID 70254478) has the molecular formula C21H23NO9S and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione
PubChem CID70254478
Molecular FormulaC21H23NO9S
Molecular Weight465.48 g/mol
Exact Mass465.11
IUPAC Name2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione
SMILESCS[C@@H]1O[C@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H23NO9S/c1-9(23)14(26)16-21(30,11(3)25)20(29,10(2)24)15(19(31-16)32-4)22-17(27)12-7-5-6-8-13(12)18(22)28/h5-8,14-16,19,26,29-30H,1-4H3/t14?,15-,16-,19+,20-,21-/m1/s1
InChIKeyMEKZJPWUAOILEP-HWLZECJNSA-N
XLogP-0.67
TPSA158.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione (CID 70254478) is 2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione is CS[C@@H]1O[C@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione?
The InChIKey is MEKZJPWUAOILEP-HWLZECJNSA-N. The full InChI is InChI=1S/C21H23NO9S/c1-9(23)14(26)16-21(30,11(3)25)20(29,10(2)24)15(19(31-16)32-4)22-17(27)12-7-5-6-8-13(12)18(22)28/h5-8,14-16,19,26,29-30H,1-4H3/t14?,15-,16-,19+,20-,21-/m1/s1.
What are the key properties of 2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione?
2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione has a molecular weight of 465.48 g/mol, XLogP of -0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R,6R)-4,5-diacetyl-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 70254478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).