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

C15H22O9 — CID 139805859

IUPACethyl 3-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]propanoate
SMILESCCOC(=O)CC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H22O9/c1-5-20-12(19)7-6-11-13(21-8(2)16)14(22-9(3)17)15(24-11)23-10(4)18/h11,13-15H,5-7H2,1-4H3/t11-,13-,14-,15-/m1/s1
InChIKeyCENHXIOIGVFIAP-NMFUWQPSSA-N
MW346.33 g/mol
LogP0.48
Rot. Bonds7

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

ethyl 3-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]propanoate (PubChem CID 139805859) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is ethyl 3-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]propanoate
PubChem CID139805859
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Nameethyl 3-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]propanoate
SMILESCCOC(=O)CC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H22O9/c1-5-20-12(19)7-6-11-13(21-8(2)16)14(22-9(3)17)15(24-11)23-10(4)18/h11,13-15H,5-7H2,1-4H3/t11-,13-,14-,15-/m1/s1
InChIKeyCENHXIOIGVFIAP-NMFUWQPSSA-N
XLogP0.48
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] butanedioate
CID 177120183
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(2-bromoethyl)oxan-3-yl] acetate
CID 167491583
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
ethyl 2-[(2S,3R,4R)-4,5-diacetyloxy-2-(acetyloxymethyl)oxolan-3-yl]acetate
CID 10521493
1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate
CID 10033376
[(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
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]propanoate (CID 139805859) is ethyl 3-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]propanoate is CCOC(=O)CC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of ethyl 3-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]propanoate?
The InChIKey is CENHXIOIGVFIAP-NMFUWQPSSA-N. The full InChI is InChI=1S/C15H22O9/c1-5-20-12(19)7-6-11-13(21-8(2)16)14(22-9(3)17)15(24-11)23-10(4)18/h11,13-15H,5-7H2,1-4H3/t11-,13-,14-,15-/m1/s1.
What are the key properties of ethyl 3-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]propanoate?
ethyl 3-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]propanoate has a molecular weight of 346.33 g/mol, XLogP of 0.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]propanoate is sourced from PubChem (CID 139805859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).