ethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C14H20O7 — CID 71555220

IUPACethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1OC(C)(C)O[C@H]1[C@@H](C=O)OC(C)=O
InChIInChI=1S/C14H20O7/c1-5-18-12(17)7-6-10-13(21-14(3,4)20-10)11(8-15)19-9(2)16/h6-8,10-11,13H,5H2,1-4H3/b7-6+/t10-,11-,13-/m1/s1
InChIKeyKJNHAUJMFBRPBA-XFYHGXPUSA-N
MW300.31 g/mol
LogP0.76
Rot. Bonds6

About ethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

ethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 71555220) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID71555220
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Nameethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1OC(C)(C)O[C@H]1[C@@H](C=O)OC(C)=O
InChIInChI=1S/C14H20O7/c1-5-18-12(17)7-6-10-13(21-14(3,4)20-10)11(8-15)19-9(2)16/h6-8,10-11,13H,5H2,1-4H3/b7-6+/t10-,11-,13-/m1/s1
InChIKeyKJNHAUJMFBRPBA-XFYHGXPUSA-N
XLogP0.76
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 11233167
ethyl (Z)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11299489
methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 12996486
2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde
CID 24859317
[(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate
CID 25210041
Methyl (z)-3-[(4s,5s)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 129748885
Methyl (e)-3-[(4s,5s)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 129749391
ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134855261
tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135077776
ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate
CID 138967706
methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
CID 11108411
(5-Butanoyloxy-4-oxocyclopent-2-en-1-yl) butanoate
CID 17924334

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 71555220) is ethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1OC(C)(C)O[C@H]1[C@@H](C=O)OC(C)=O.
What is the InChIKey of ethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is KJNHAUJMFBRPBA-XFYHGXPUSA-N. The full InChI is InChI=1S/C14H20O7/c1-5-18-12(17)7-6-10-13(21-14(3,4)20-10)11(8-15)19-9(2)16/h6-8,10-11,13H,5H2,1-4H3/b7-6+/t10-,11-,13-/m1/s1.
What are the key properties of ethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
ethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 300.31 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4R,5R)-5-[(1S)-1-acetyloxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 71555220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).