(2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate

C13H22O8 — CID 90929451

IUPAC(2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate
SMILESCC[C@@H]1OCC(C(=O)OC)O1.CC[C@H]1OCC(C(=O)O)O1
InChIInChI=1S/C7H12O4.C6H10O4/c1-3-6-10-4-5(11-6)7(8)9-2;1-2-5-9-3-4(10-5)6(7)8/h5-6H,3-4H2,1-2H3;4-5H,2-3H2,1H3,(H,7,8)/t5?,6-;4?,5-/m10/s1
InChIKeyDLKPJMHAXIKLFZ-QKIPINFBSA-N
MW306.31 g/mol
LogP0.53
Rot. Bonds4

About (2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate

(2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate (PubChem CID 90929451) has the molecular formula C13H22O8 and a molecular weight of 306.31 g/mol. Its IUPAC name is (2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Name(2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate
PubChem CID90929451
Molecular FormulaC13H22O8
Molecular Weight306.31 g/mol
Exact Mass306.13
IUPAC Name(2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate
SMILESCC[C@@H]1OCC(C(=O)OC)O1.CC[C@H]1OCC(C(=O)O)O1
InChIInChI=1S/C7H12O4.C6H10O4/c1-3-6-10-4-5(11-6)7(8)9-2;1-2-5-9-3-4(10-5)6(7)8/h5-6H,3-4H2,1-2H3;4-5H,2-3H2,1H3,(H,7,8)/t5?,6-;4?,5-/m10/s1
InChIKeyDLKPJMHAXIKLFZ-QKIPINFBSA-N
XLogP0.53
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
2-t-Butyl-5-hydroxymethyl-5-methyl-[1,3]dioxolan-4-one
CID 554337
(4R)-2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10855606
(S)-2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11126405
2-t-Butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid
CID 582907
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 135021288
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11265430
2-Ethyl-1,3-dioxolane-4-carboxylic acid
CID 18685623
Magnesium bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate)
CID 19811033
Calcium 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 19811036
Barium(2+);bis(2,2-dimethyl-1,3-dioxolane-4-carboxylate)
CID 19811039
1,3-Dioxolane-4-carboxylic acid, 2-ethyl-2-methyl-
CID 20139594

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of (2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate (CID 90929451) is (2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for (2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for (2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate is CC[C@@H]1OCC(C(=O)OC)O1.CC[C@H]1OCC(C(=O)O)O1.
What is the InChIKey of (2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is DLKPJMHAXIKLFZ-QKIPINFBSA-N. The full InChI is InChI=1S/C7H12O4.C6H10O4/c1-3-6-10-4-5(11-6)7(8)9-2;1-2-5-9-3-4(10-5)6(7)8/h5-6H,3-4H2,1-2H3;4-5H,2-3H2,1H3,(H,7,8)/t5?,6-;4?,5-/m10/s1.
What are the key properties of (2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate?
(2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 306.31 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-1,3-dioxolane-4-carboxylic acid;methyl (2R)-2-ethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 90929451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).