[2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate

C17H26O7 — CID 11233167

IUPAC[2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@@H]1C(=O)COC(=O)C(C)(C)C
InChIInChI=1S/C17H26O7/c1-7-21-13(19)9-8-12-14(24-17(5,6)23-12)11(18)10-22-15(20)16(2,3)4/h8-9,12,14H,7,10H2,1-6H3/b9-8-/t12-,14+/m0/s1
InChIKeyQKNSUAQFUBSIEK-BVUBYJHWSA-N
MW342.39 g/mol
LogP1.78
Rot. Bonds6

About [2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate

[2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate (PubChem CID 11233167) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is [2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate
PubChem CID11233167
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name[2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate
SMILESCCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@@H]1C(=O)COC(=O)C(C)(C)C
InChIInChI=1S/C17H26O7/c1-7-21-13(19)9-8-12-14(24-17(5,6)23-12)11(18)10-22-15(20)16(2,3)4/h8-9,12,14H,7,10H2,1-6H3/b9-8-/t12-,14+/m0/s1
InChIKeyQKNSUAQFUBSIEK-BVUBYJHWSA-N
XLogP1.78
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of [2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
The IUPAC name of [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) is [2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate is CCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@@H]1C(=O)COC(=O)C(C)(C)C.
What is the InChIKey of [2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
The InChIKey is QKNSUAQFUBSIEK-BVUBYJHWSA-N. The full InChI is InChI=1S/C17H26O7/c1-7-21-13(19)9-8-12-14(24-17(5,6)23-12)11(18)10-22-15(20)16(2,3)4/h8-9,12,14H,7,10H2,1-6H3/b9-8-/t12-,14+/m0/s1.
What are the key properties of [2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate?
[2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate has a molecular weight of 342.39 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11233167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).