[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate

C13H21NO7 — CID 67967713

IUPAC[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(N)=O)[C@@H]1C
InChIInChI=1S/C13H21NO7/c1-5-9-6(2)10(21-13(14)17)11(18-7(3)15)12(20-9)19-8(4)16/h6,9-12H,5H2,1-4H3,(H2,14,17)/t6-,9-,10+,11+,12+/m1/s1
InChIKeyUJDTYWHUJFJQFX-FDMIMSKNSA-N
MW303.31 g/mol
LogP0.72
Rot. Bonds4

About [(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate

[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate (PubChem CID 67967713) has the molecular formula C13H21NO7 and a molecular weight of 303.31 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
PubChem CID67967713
Molecular FormulaC13H21NO7
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Name[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(N)=O)[C@@H]1C
InChIInChI=1S/C13H21NO7/c1-5-9-6(2)10(21-13(14)17)11(18-7(3)15)12(20-9)19-8(4)16/h6,9-12H,5H2,1-4H3,(H2,14,17)/t6-,9-,10+,11+,12+/m1/s1
InChIKeyUJDTYWHUJFJQFX-FDMIMSKNSA-N
XLogP0.72
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(3S,4S,5R,6R)-4-carbamoyloxy-6-ethyl-2-hydroxy-5-methyloxan-3-yl] acetate
CID 118894761
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 148638377
[(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
CID 70905933
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
CID 157456207
[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate
CID 159248254
[(2S,3R,4S,5S)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-carbamoyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118887929
[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate
CID 90441559
(2-amino-6-ethyl-4,5-dimethyloxan-3-yl) acetate
CID 158170533
(6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate
CID 71289777

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate (CID 67967713) is [(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate is CC[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(N)=O)[C@@H]1C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate?
The InChIKey is UJDTYWHUJFJQFX-FDMIMSKNSA-N. The full InChI is InChI=1S/C13H21NO7/c1-5-9-6(2)10(21-13(14)17)11(18-7(3)15)12(20-9)19-8(4)16/h6,9-12H,5H2,1-4H3,(H2,14,17)/t6-,9-,10+,11+,12+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate?
[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate has a molecular weight of 303.31 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate is sourced from PubChem (CID 67967713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).