[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5-ethylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate

C21H27NO10S — CID 11605484

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5-ethylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate
SMILESCCc1ccc(C(=O)N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)s1
InChIInChI=1S/C21H27NO10S/c1-6-14-7-8-16(33-14)20(27)22-21-19(31-13(5)26)18(30-12(4)25)17(29-11(3)24)15(32-21)9-28-10(2)23/h7-8,15,17-19,21H,6,9H2,1-5H3,(H,22,27)/t15-,17-,18+,19-,21-/m1/s1
InChIKeyCNASRNPJYNLAHE-PEVLUNPASA-N
MW485.51 g/mol
LogP1.12
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5-ethylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5-ethylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate (PubChem CID 11605484) has the molecular formula C21H27NO10S and a molecular weight of 485.51 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5-ethylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5-ethylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate
PubChem CID11605484
Molecular FormulaC21H27NO10S
Molecular Weight485.51 g/mol
Exact Mass485.14
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5-ethylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate
SMILESCCc1ccc(C(=O)N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)s1
InChIInChI=1S/C21H27NO10S/c1-6-14-7-8-16(33-14)20(27)22-21-19(31-13(5)26)18(30-12(4)25)17(29-11(3)24)15(32-21)9-28-10(2)23/h7-8,15,17-19,21H,6,9H2,1-5H3,(H,22,27)/t15-,17-,18+,19-,21-/m1/s1
InChIKeyCNASRNPJYNLAHE-PEVLUNPASA-N
XLogP1.12
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 51.12
H-Bond Donors ≤ 51
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 [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5-ethylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5-ethylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate (CID 11605484) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5-ethylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5-ethylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5-ethylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate is CCc1ccc(C(=O)N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)s1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5-ethylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is CNASRNPJYNLAHE-PEVLUNPASA-N. The full InChI is InChI=1S/C21H27NO10S/c1-6-14-7-8-16(33-14)20(27)22-21-19(31-13(5)26)18(30-12(4)25)17(29-11(3)24)15(32-21)9-28-10(2)23/h7-8,15,17-19,21H,6,9H2,1-5H3,(H,22,27)/t15-,17-,18+,19-,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5-ethylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5-ethylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 485.51 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5-ethylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11605484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).