[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate

C21H24N2O8S — CID 66651476

IUPAC[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CS[C@H]1Oc1ccc(-c2c(C)noc2C)nc1
InChIInChI=1S/C21H24N2O8S/c1-10-18(11(2)31-23-10)16-7-6-15(8-22-16)30-21-20(29-14(5)26)19(28-13(4)25)17(9-32-21)27-12(3)24/h6-8,17,19-21H,9H2,1-5H3/t17-,19+,20-,21-/m1/s1
InChIKeyJZXKKTJPZSXDEP-GFOJFJKKSA-N
MW464.50 g/mol
LogP2.60
Rot. Bonds6

About [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate

[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate (PubChem CID 66651476) has the molecular formula C21H24N2O8S and a molecular weight of 464.50 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate
PubChem CID66651476
Molecular FormulaC21H24N2O8S
Molecular Weight464.50 g/mol
Exact Mass464.13
IUPAC Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CS[C@H]1Oc1ccc(-c2c(C)noc2C)nc1
InChIInChI=1S/C21H24N2O8S/c1-10-18(11(2)31-23-10)16-7-6-15(8-22-16)30-21-20(29-14(5)26)19(28-13(4)25)17(9-32-21)27-12(3)24/h6-8,17,19-21H,9H2,1-5H3/t17-,19+,20-,21-/m1/s1
InChIKeyJZXKKTJPZSXDEP-GFOJFJKKSA-N
XLogP2.60
TPSA127.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate (CID 66651476) is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CS[C@H]1Oc1ccc(-c2c(C)noc2C)nc1.
What is the InChIKey of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate?
The InChIKey is JZXKKTJPZSXDEP-GFOJFJKKSA-N. The full InChI is InChI=1S/C21H24N2O8S/c1-10-18(11(2)31-23-10)16-7-6-15(8-22-16)30-21-20(29-14(5)26)19(28-13(4)25)17(9-32-21)27-12(3)24/h6-8,17,19-21H,9H2,1-5H3/t17-,19+,20-,21-/m1/s1.
What are the key properties of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate?
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate has a molecular weight of 464.50 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]oxy]thian-3-yl] acetate is sourced from PubChem (CID 66651476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).