diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate

C9H14O6 — CID 6941512

IUPACdiethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1OCO[C@@H]1C(=O)OCC
InChIInChI=1S/C9H14O6/c1-3-12-8(10)6-7(15-5-14-6)9(11)13-4-2/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyIAIKNIATGSJSLF-BQBZGAKWSA-N
MW218.20 g/mol
LogP-0.15
Rot. Bonds4

About diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate

diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 6941512) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
PubChem CID6941512
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namediethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1OCO[C@@H]1C(=O)OCC
InChIInChI=1S/C9H14O6/c1-3-12-8(10)6-7(15-5-14-6)9(11)13-4-2/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyIAIKNIATGSJSLF-BQBZGAKWSA-N
XLogP-0.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl (2R,3S)-3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 10103604
ethyl thiirane-2-carboxylate
CID 12518686
CID 131848895
CID 131848895
ethyl (2R,3R,4R)-3-hydroxy-4-propan-2-yloxolane-2-carboxylate
CID 102316905
diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate
CID 22852087
diethyl (4R,5R)-2-methoxy-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 14972311
5-O-prop-2-enyl 4-O-prop-2-ynyl 1,3-dioxolane-4,5-dicarboxylate
CID 138700691
3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate
CID 10242413
ethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 100959228
ethyl (1R,3S,4S)-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 10899289
ethyl 5-methyloxolane-3-carboxylate
CID 114826154

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate (CID 6941512) is diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate is CCOC(=O)[C@H]1OCO[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is IAIKNIATGSJSLF-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H14O6/c1-3-12-8(10)6-7(15-5-14-6)9(11)13-4-2/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate?
diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 218.20 g/mol, XLogP of -0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 6941512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).