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

C19H23NO11 — CID 124528026

IUPAC[(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccco2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H23NO11/c1-9(21)27-8-14-16(28-10(2)22)17(29-11(3)23)15(19(31-14)30-12(4)24)20-18(25)13-6-5-7-26-13/h5-7,14-17,19H,8H2,1-4H3,(H,20,25)/t14-,15+,16+,17-,19-/m0/s1
InChIKeyRDSVABCHEGNUBB-ATIFRJIPSA-N
MW441.39 g/mol
LogP0.09
Rot. Bonds7

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

[(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate (PubChem CID 124528026) has the molecular formula C19H23NO11 and a molecular weight of 441.39 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate
PubChem CID124528026
Molecular FormulaC19H23NO11
Molecular Weight441.39 g/mol
Exact Mass441.13
IUPAC Name[(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccco2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H23NO11/c1-9(21)27-8-14-16(28-10(2)22)17(29-11(3)23)15(19(31-14)30-12(4)24)20-18(25)13-6-5-7-26-13/h5-7,14-17,19H,8H2,1-4H3,(H,20,25)/t14-,15+,16+,17-,19-/m0/s1
InChIKeyRDSVABCHEGNUBB-ATIFRJIPSA-N
XLogP0.09
TPSA156.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.39
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
[(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
[(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
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
N-hydroxy-5-[[(2S,3S,4R,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]carbamoyl]furan-2-amine oxide
CID 163136637

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate (CID 124528026) is [(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccco2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is RDSVABCHEGNUBB-ATIFRJIPSA-N. The full InChI is InChI=1S/C19H23NO11/c1-9(21)27-8-14-16(28-10(2)22)17(29-11(3)23)15(19(31-14)30-12(4)24)20-18(25)13-6-5-7-26-13/h5-7,14-17,19H,8H2,1-4H3,(H,20,25)/t14-,15+,16+,17-,19-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate?
[(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 441.39 g/mol, XLogP of 0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 124528026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).