ethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate

C15H22O7 — CID 10935924

IUPACethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H]1OC(C)(C)O[C@@H]1C(=O)COC(C)=O
InChIInChI=1S/C15H22O7/c1-6-19-14(18)9(2)7-12-13(22-15(4,5)21-12)11(17)8-20-10(3)16/h7,12-13H,6,8H2,1-5H3/b9-7+/t12-,13+/m0/s1
InChIKeyYGCWUHZICMQWGN-BPDPDCLSSA-N
MW314.33 g/mol
LogP1.15
Rot. Bonds6

About ethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate

ethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate (PubChem CID 10935924) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is ethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate
PubChem CID10935924
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Nameethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H]1OC(C)(C)O[C@@H]1C(=O)COC(C)=O
InChIInChI=1S/C15H22O7/c1-6-19-14(18)9(2)7-12-13(22-15(4,5)21-12)11(17)8-20-10(3)16/h7,12-13H,6,8H2,1-5H3/b9-7+/t12-,13+/m0/s1
InChIKeyYGCWUHZICMQWGN-BPDPDCLSSA-N
XLogP1.15
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl (E)-2-methylbut-2-enoate
CID 91698407
ethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44138400
diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate
CID 10891924
[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
[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
ethyl (E)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 101472097
ethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 101472098
ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 101472099
[(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
CID 134860891
3-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2H-furan-5-one
CID 135038491

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate (CID 10935924) is ethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/[C@@H]1OC(C)(C)O[C@@H]1C(=O)COC(C)=O.
What is the InChIKey of ethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate?
The InChIKey is YGCWUHZICMQWGN-BPDPDCLSSA-N. The full InChI is InChI=1S/C15H22O7/c1-6-19-14(18)9(2)7-12-13(22-15(4,5)21-12)11(17)8-20-10(3)16/h7,12-13H,6,8H2,1-5H3/b9-7+/t12-,13+/m0/s1.
What are the key properties of ethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate?
ethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate has a molecular weight of 314.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 10935924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).