(3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate

C15H21NO11 — CID 85395163

IUPAC(3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(O)(C(N)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H21NO11/c1-6(17)23-5-10-11(24-7(2)18)12(25-8(3)19)13(26-9(4)20)15(22,27-10)14(16)21/h10-13,22H,5H2,1-4H3,(H2,16,21)
InChIKeyUQCDSFPUJABSNF-UHFFFAOYSA-N
MW391.33 g/mol
LogP-2.08
Rot. Bonds6

About (3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate

(3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate (PubChem CID 85395163) has the molecular formula C15H21NO11 and a molecular weight of 391.33 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate
PubChem CID85395163
Molecular FormulaC15H21NO11
Molecular Weight391.33 g/mol
Exact Mass391.11
IUPAC Name(3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(O)(C(N)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H21NO11/c1-6(17)23-5-10-11(24-7(2)18)12(25-8(3)19)13(26-9(4)20)15(22,27-10)14(16)21/h10-13,22H,5H2,1-4H3,(H2,16,21)
InChIKeyUQCDSFPUJABSNF-UHFFFAOYSA-N
XLogP-2.08
TPSA177.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.33
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R,6S)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102050378
[(2R,3R,4S,5R,6R)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 69227069
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate
CID 101466757
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 90799321
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethyl)-6-hydroxyoxan-2-yl]methyl acetate
CID 70529003
[(2R,3S,4R)-3-acetyloxy-4,5-dihydroxy-5-methoxyoxolan-2-yl]methyl acetate
CID 87068434
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 11262372
[3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate
CID 538577

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate?
The IUPAC name of (3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate (CID 85395163) is (3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate?
The canonical SMILES for (3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate is CC(=O)OCC1OC(O)(C(N)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate?
The InChIKey is UQCDSFPUJABSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO11/c1-6(17)23-5-10-11(24-7(2)18)12(25-8(3)19)13(26-9(4)20)15(22,27-10)14(16)21/h10-13,22H,5H2,1-4H3,(H2,16,21).
What are the key properties of (3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate?
(3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate has a molecular weight of 391.33 g/mol, XLogP of -2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 85395163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).