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

C15H21NO11 — CID 54215889

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H21NO11/c1-6(17)22-5-10-11(23-7(2)18)12(24-8(3)19)13(25-9(4)20)14(26-10)27-15(16)21/h10-14H,5H2,1-4H3,(H2,16,21)/t10-,11+,12+,13-,14+/m1/s1
InChIKeyPZDOFZLTOYUEBT-HTOAHKCRSA-N
MW391.33 g/mol
LogP-0.84
Rot. Bonds6

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

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyloxyoxan-2-yl]methyl acetate (PubChem CID 54215889) has the molecular formula C15H21NO11 and a molecular weight of 391.33 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyloxyoxan-2-yl]methyl acetate
PubChem CID54215889
Molecular FormulaC15H21NO11
Molecular Weight391.33 g/mol
Exact Mass391.11
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H21NO11/c1-6(17)22-5-10-11(23-7(2)18)12(24-8(3)19)13(25-9(4)20)14(26-10)27-15(16)21/h10-14H,5H2,1-4H3,(H2,16,21)/t10-,11+,12+,13-,14+/m1/s1
InChIKeyPZDOFZLTOYUEBT-HTOAHKCRSA-N
XLogP-0.84
TPSA166.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.33
LogP ≤ 5-0.84
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,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyloxyoxan-2-yl]methyl acetate (CID 54215889) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyloxyoxan-2-yl]methyl acetate?
The InChIKey is PZDOFZLTOYUEBT-HTOAHKCRSA-N. The full InChI is InChI=1S/C15H21NO11/c1-6(17)22-5-10-11(23-7(2)18)12(24-8(3)19)13(25-9(4)20)14(26-10)27-15(16)21/h10-14H,5H2,1-4H3,(H2,16,21)/t10-,11+,12+,13-,14+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyloxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyloxyoxan-2-yl]methyl acetate has a molecular weight of 391.33 g/mol, XLogP of -0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 54215889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).