[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate

C19H23NO10S — CID 46929603

IUPAC[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)c2ccsc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H23NO10S/c1-9(21)26-7-14-16(27-10(2)22)17(28-11(3)23)15(19(30-14)29-12(4)24)20-18(25)13-5-6-31-8-13/h5-6,8,14-17,19H,7H2,1-4H3,(H,20,25)/t14-,15-,16+,17-,19-/m1/s1
InChIKeyHDUKGCUCTOQGPS-OGJJZOIMSA-N
MW457.46 g/mol
LogP0.56
Rot. Bonds7

About [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate (PubChem CID 46929603) has the molecular formula C19H23NO10S and a molecular weight of 457.46 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate
PubChem CID46929603
Molecular FormulaC19H23NO10S
Molecular Weight457.46 g/mol
Exact Mass457.10
IUPAC Name[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)c2ccsc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H23NO10S/c1-9(21)26-7-14-16(27-10(2)22)17(28-11(3)23)15(19(30-14)29-12(4)24)20-18(25)13-5-6-31-8-13/h5-6,8,14-17,19H,7H2,1-4H3,(H,20,25)/t14-,15-,16+,17-,19-/m1/s1
InChIKeyHDUKGCUCTOQGPS-OGJJZOIMSA-N
XLogP0.56
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 129421492
[(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 118890995
[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-methylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate
CID 46929604
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2S,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928509
[(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 51730242
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928508
[(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate
CID 140874692

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate (CID 46929603) is [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)c2ccsc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is HDUKGCUCTOQGPS-OGJJZOIMSA-N. The full InChI is InChI=1S/C19H23NO10S/c1-9(21)26-7-14-16(27-10(2)22)17(28-11(3)23)15(19(30-14)29-12(4)24)20-18(25)13-5-6-31-8-13/h5-6,8,14-17,19H,7H2,1-4H3,(H,20,25)/t14-,15-,16+,17-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 457.46 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 46929603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).