(4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid

C11H16O8 — CID 70139458

IUPAC(4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid
SMILESCCOC(=O)C[C@@]1(C(=O)O)OC(C)(C)O[C@@H]1C(=O)O
InChIInChI=1S/C11H16O8/c1-4-17-6(12)5-11(9(15)16)7(8(13)14)18-10(2,3)19-11/h7H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t7-,11-/m1/s1
InChIKeyPXLUKYKFJWSJAL-RDDDGLTNSA-N
MW276.24 g/mol
LogP-0.00
Rot. Bonds5

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

(4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid (PubChem CID 70139458) has the molecular formula C11H16O8 and a molecular weight of 276.24 g/mol. Its IUPAC name is (4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name(4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid
PubChem CID70139458
Molecular FormulaC11H16O8
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Name(4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid
SMILESCCOC(=O)C[C@@]1(C(=O)O)OC(C)(C)O[C@@H]1C(=O)O
InChIInChI=1S/C11H16O8/c1-4-17-6(12)5-11(9(15)16)7(8(13)14)18-10(2,3)19-11/h7H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t7-,11-/m1/s1
InChIKeyPXLUKYKFJWSJAL-RDDDGLTNSA-N
XLogP-0.00
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid?
The IUPAC name of (4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid (CID 70139458) is (4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid.
What is the SMILES notation for (4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid?
The canonical SMILES for (4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid is CCOC(=O)C[C@@]1(C(=O)O)OC(C)(C)O[C@@H]1C(=O)O.
What is the InChIKey of (4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid?
The InChIKey is PXLUKYKFJWSJAL-RDDDGLTNSA-N. The full InChI is InChI=1S/C11H16O8/c1-4-17-6(12)5-11(9(15)16)7(8(13)14)18-10(2,3)19-11/h7H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t7-,11-/m1/s1.
What are the key properties of (4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid?
(4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid has a molecular weight of 276.24 g/mol, XLogP of -0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid is sourced from PubChem (CID 70139458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).