diethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

C15H24O8 — CID 70153330

IUPACdiethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)C[C@]1(C(=O)OCC)OC(C)(C)O[C@H]1C(=O)OCC
InChIInChI=1S/C15H24O8/c1-6-19-10(16)9-15(13(18)21-8-3)11(12(17)20-7-2)22-14(4,5)23-15/h11H,6-9H2,1-5H3/t11-,15-/m0/s1
InChIKeyPHWGINSEWHPJEN-NHYWBVRUSA-N
MW332.35 g/mol
LogP0.96
Rot. Bonds7

About diethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

diethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 70153330) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is diethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID70153330
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Namediethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)C[C@]1(C(=O)OCC)OC(C)(C)O[C@H]1C(=O)OCC
InChIInChI=1S/C15H24O8/c1-6-19-10(16)9-15(13(18)21-8-3)11(12(17)20-7-2)22-14(4,5)23-15/h11H,6-9H2,1-5H3/t11-,15-/m0/s1
InChIKeyPHWGINSEWHPJEN-NHYWBVRUSA-N
XLogP0.96
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of diethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (CID 70153330) is diethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is CCOC(=O)C[C@]1(C(=O)OCC)OC(C)(C)O[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is PHWGINSEWHPJEN-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H24O8/c1-6-19-10(16)9-15(13(18)21-8-3)11(12(17)20-7-2)22-14(4,5)23-15/h11H,6-9H2,1-5H3/t11-,15-/m0/s1.
What are the key properties of diethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
diethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 332.35 g/mol, XLogP of 0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 70153330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).