[(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate

C15H23NO8 — CID 172734488

IUPAC[(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@H](CNC(=O)C(C)C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H23NO8/c1-7(2)14(20)16-6-11-12(21-8(3)17)13(22-9(4)18)15(24-11)23-10(5)19/h7,11-13,15H,6H2,1-5H3,(H,16,20)/t11-,12-,13-,15?/m1/s1
InChIKeyIFYYSXORSHYCHE-OSBVZDBCSA-N
MW345.35 g/mol
LogP-0.09
Rot. Bonds6

About [(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate

[(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate (PubChem CID 172734488) has the molecular formula C15H23NO8 and a molecular weight of 345.35 g/mol. Its IUPAC name is [(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate
PubChem CID172734488
Molecular FormulaC15H23NO8
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name[(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@H](CNC(=O)C(C)C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H23NO8/c1-7(2)14(20)16-6-11-12(21-8(3)17)13(22-9(4)18)15(24-11)23-10(5)19/h7,11-13,15H,6H2,1-5H3,(H,16,20)/t11-,12-,13-,15?/m1/s1
InChIKeyIFYYSXORSHYCHE-OSBVZDBCSA-N
XLogP-0.09
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4,5,6-triacetyloxy-2-(benzamidomethyl)oxan-3-yl] acetate
CID 22088773
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(bromomethyl)oxan-3-yl] acetate
CID 11384338
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2S,3S,4R)-4,5-diacetyloxy-2-(fluoromethyl)oxolan-3-yl] acetate
CID 54559417
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate
CID 575606
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[4,5,6-triacetyloxy-2-(fluoromethyl)oxan-3-yl] acetate
CID 539135
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate (CID 172734488) is [(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate is CC(=O)OC1O[C@H](CNC(=O)C(C)C)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate?
The InChIKey is IFYYSXORSHYCHE-OSBVZDBCSA-N. The full InChI is InChI=1S/C15H23NO8/c1-7(2)14(20)16-6-11-12(21-8(3)17)13(22-9(4)18)15(24-11)23-10(5)19/h7,11-13,15H,6H2,1-5H3,(H,16,20)/t11-,12-,13-,15?/m1/s1.
What are the key properties of [(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate?
[(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate has a molecular weight of 345.35 g/mol, XLogP of -0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate is sourced from PubChem (CID 172734488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).