tert-butyl 2-[[(4S,5S)-2-ethyl-5-formyl-2-methyl-1,3-dioxolan-4-yl]methoxy]acetate

C14H24O6 — CID 86612453

IUPACtert-butyl 2-[[(4S,5S)-2-ethyl-5-formyl-2-methyl-1,3-dioxolan-4-yl]methoxy]acetate
SMILESCCC1(C)O[C@@H](COCC(=O)OC(C)(C)C)[C@@H](C=O)O1
InChIInChI=1S/C14H24O6/c1-6-14(5)18-10(7-15)11(19-14)8-17-9-12(16)20-13(2,3)4/h7,10-11H,6,8-9H2,1-5H3/t10-,11+,14?/m1/s1
InChIKeyGDGGYNURAHJZSW-ZAZPPBBNSA-N
MW288.34 g/mol
LogP1.45
Rot. Bonds6

About tert-butyl 2-[[(4S,5S)-2-ethyl-5-formyl-2-methyl-1,3-dioxolan-4-yl]methoxy]acetate

tert-butyl 2-[[(4S,5S)-2-ethyl-5-formyl-2-methyl-1,3-dioxolan-4-yl]methoxy]acetate (PubChem CID 86612453) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is tert-butyl 2-[[(4S,5S)-2-ethyl-5-formyl-2-methyl-1,3-dioxolan-4-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(4S,5S)-2-ethyl-5-formyl-2-methyl-1,3-dioxolan-4-yl]methoxy]acetate
PubChem CID86612453
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Nametert-butyl 2-[[(4S,5S)-2-ethyl-5-formyl-2-methyl-1,3-dioxolan-4-yl]methoxy]acetate
SMILESCCC1(C)O[C@@H](COCC(=O)OC(C)(C)C)[C@@H](C=O)O1
InChIInChI=1S/C14H24O6/c1-6-14(5)18-10(7-15)11(19-14)8-17-9-12(16)20-13(2,3)4/h7,10-11H,6,8-9H2,1-5H3/t10-,11+,14?/m1/s1
InChIKeyGDGGYNURAHJZSW-ZAZPPBBNSA-N
XLogP1.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(4S,5S)-2-ethyl-5-formyl-2-methyl-1,3-dioxolan-4-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[(4S,5S)-2-ethyl-5-formyl-2-methyl-1,3-dioxolan-4-yl]methoxy]acetate (CID 86612453) is tert-butyl 2-[[(4S,5S)-2-ethyl-5-formyl-2-methyl-1,3-dioxolan-4-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[(4S,5S)-2-ethyl-5-formyl-2-methyl-1,3-dioxolan-4-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[(4S,5S)-2-ethyl-5-formyl-2-methyl-1,3-dioxolan-4-yl]methoxy]acetate is CCC1(C)O[C@@H](COCC(=O)OC(C)(C)C)[C@@H](C=O)O1.
What is the InChIKey of tert-butyl 2-[[(4S,5S)-2-ethyl-5-formyl-2-methyl-1,3-dioxolan-4-yl]methoxy]acetate?
The InChIKey is GDGGYNURAHJZSW-ZAZPPBBNSA-N. The full InChI is InChI=1S/C14H24O6/c1-6-14(5)18-10(7-15)11(19-14)8-17-9-12(16)20-13(2,3)4/h7,10-11H,6,8-9H2,1-5H3/t10-,11+,14?/m1/s1.
What are the key properties of tert-butyl 2-[[(4S,5S)-2-ethyl-5-formyl-2-methyl-1,3-dioxolan-4-yl]methoxy]acetate?
tert-butyl 2-[[(4S,5S)-2-ethyl-5-formyl-2-methyl-1,3-dioxolan-4-yl]methoxy]acetate has a molecular weight of 288.34 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(4S,5S)-2-ethyl-5-formyl-2-methyl-1,3-dioxolan-4-yl]methoxy]acetate is sourced from PubChem (CID 86612453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).