diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate

C12H20O6 — CID 22852087

IUPACdiethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1OC(C(C)C)O[C@@H]1C(=O)OCC
InChIInChI=1S/C12H20O6/c1-5-15-10(13)8-9(11(14)16-6-2)18-12(17-8)7(3)4/h7-9,12H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyQKAAWFQMWNTBAB-IUCAKERBSA-N
MW260.29 g/mol
LogP0.88
Rot. Bonds5

About diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate

diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 22852087) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID22852087
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namediethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1OC(C(C)C)O[C@@H]1C(=O)OCC
InChIInChI=1S/C12H20O6/c1-5-15-10(13)8-9(11(14)16-6-2)18-12(17-8)7(3)4/h7-9,12H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyQKAAWFQMWNTBAB-IUCAKERBSA-N
XLogP0.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate
CID 10242413
CID 131848895
CID 131848895
ethyl (4S,5S)-5-acetyl-2-ethoxy-1,3-dioxolane-4-carboxylate
CID 163982638
ethyl (2R,3R,4R)-3-hydroxy-4-propan-2-yloxolane-2-carboxylate
CID 102316905
diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
CID 6941512
(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid
CID 11043936
dipropyl oxirane-2,3-dicarboxylate
CID 58624990
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820384
ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 24888663
diethyl (4R,5R)-2-methoxy-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 14972311
ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 59036373

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate (CID 22852087) is diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate is CCOC(=O)[C@H]1OC(C(C)C)O[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is QKAAWFQMWNTBAB-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20O6/c1-5-15-10(13)8-9(11(14)16-6-2)18-12(17-8)7(3)4/h7-9,12H,5-6H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate?
diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 260.29 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 22852087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).