ethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate

C16H22O10 — CID 14283533

IUPACethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate
SMILESCCOC(=O)C(=O)C[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O10/c1-5-22-16(21)11(20)6-12-14(25-9(3)18)15(26-10(4)19)13(7-23-12)24-8(2)17/h12-15H,5-7H2,1-4H3/t12-,13+,14+,15+/m0/s1
InChIKeyIHUCVGLFEMTADI-GBJTYRQASA-N
MW374.34 g/mol
LogP-0.30
Rot. Bonds7

About ethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate

ethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate (PubChem CID 14283533) has the molecular formula C16H22O10 and a molecular weight of 374.34 g/mol. Its IUPAC name is ethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate
PubChem CID14283533
Molecular FormulaC16H22O10
Molecular Weight374.34 g/mol
Exact Mass374.12
IUPAC Nameethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate
SMILESCCOC(=O)C(=O)C[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O10/c1-5-22-16(21)11(20)6-12-14(25-9(3)18)15(26-10(4)19)13(7-23-12)24-8(2)17/h12-15H,5-7H2,1-4H3/t12-,13+,14+,15+/m0/s1
InChIKeyIHUCVGLFEMTADI-GBJTYRQASA-N
XLogP-0.30
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate with MolForge

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Related Compounds

[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate
CID 173417259
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate
CID 6428058
[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
[4-acetyloxy-5-(methoxymethyl)oxolan-3-yl] acetate
CID 526631
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 139782838
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-methoxyoxan-2-yl]methyl acetate
CID 6428063
[(3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 175284173
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate?
The IUPAC name of ethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate (CID 14283533) is ethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate.
What is the SMILES notation for ethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate?
The canonical SMILES for ethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate is CCOC(=O)C(=O)C[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of ethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate?
The InChIKey is IHUCVGLFEMTADI-GBJTYRQASA-N. The full InChI is InChI=1S/C16H22O10/c1-5-22-16(21)11(20)6-12-14(25-9(3)18)15(26-10(4)19)13(7-23-12)24-8(2)17/h12-15H,5-7H2,1-4H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of ethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate?
ethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate has a molecular weight of 374.34 g/mol, XLogP of -0.30, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate is sourced from PubChem (CID 14283533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).