[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate

C23H29NO9S — CID 53381831

IUPAC[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CN(C(C)=S)[C@H](c2ccccc2)O1
InChIInChI=1S/C23H29NO9S/c1-13(34)24-11-19(33-23(24)18-9-7-6-8-10-18)21(31-16(4)27)22(32-17(5)28)20(30-15(3)26)12-29-14(2)25/h6-10,19-23H,11-12H2,1-5H3/t19-,20+,21+,22+,23-/m0/s1
InChIKeyNZTTUONZRVJFFA-BUPNWXMQSA-N
MW495.55 g/mol
LogP2.09
Rot. Bonds9

About [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate

[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate (PubChem CID 53381831) has the molecular formula C23H29NO9S and a molecular weight of 495.55 g/mol. Its IUPAC name is [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate
PubChem CID53381831
Molecular FormulaC23H29NO9S
Molecular Weight495.55 g/mol
Exact Mass495.16
IUPAC Name[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CN(C(C)=S)[C@H](c2ccccc2)O1
InChIInChI=1S/C23H29NO9S/c1-13(34)24-11-19(33-23(24)18-9-7-6-8-10-18)21(31-16(4)27)22(32-17(5)28)20(30-15(3)26)12-29-14(2)25/h6-10,19-23H,11-12H2,1-5H3/t19-,20+,21+,22+,23-/m0/s1
InChIKeyNZTTUONZRVJFFA-BUPNWXMQSA-N
XLogP2.09
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate?
The IUPAC name of [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate (CID 53381831) is [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate.
What is the SMILES notation for [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate?
The canonical SMILES for [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CN(C(C)=S)[C@H](c2ccccc2)O1.
What is the InChIKey of [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate?
The InChIKey is NZTTUONZRVJFFA-BUPNWXMQSA-N. The full InChI is InChI=1S/C23H29NO9S/c1-13(34)24-11-19(33-23(24)18-9-7-6-8-10-18)21(31-16(4)27)22(32-17(5)28)20(30-15(3)26)12-29-14(2)25/h6-10,19-23H,11-12H2,1-5H3/t19-,20+,21+,22+,23-/m0/s1.
What are the key properties of [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate?
[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate has a molecular weight of 495.55 g/mol, XLogP of 2.09, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate is sourced from PubChem (CID 53381831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).