dimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

C12H18O8 — CID 25227959

IUPACdimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@@]1(COC(C)=O)C(=O)OC
InChIInChI=1S/C12H18O8/c1-7(13)18-6-12(10(15)17-5)8(9(14)16-4)19-11(2,3)20-12/h8H,6H2,1-5H3/t8-,12+/m0/s1
InChIKeyHZSSLUGQWLHUTO-QPUJVOFHSA-N
MW290.27 g/mol
LogP-0.21
Rot. Bonds4

About dimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

dimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 25227959) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is dimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID25227959
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Namedimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@@]1(COC(C)=O)C(=O)OC
InChIInChI=1S/C12H18O8/c1-7(13)18-6-12(10(15)17-5)8(9(14)16-4)19-11(2,3)20-12/h8H,6H2,1-5H3/t8-,12+/m0/s1
InChIKeyHZSSLUGQWLHUTO-QPUJVOFHSA-N
XLogP-0.21
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.21
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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Related Compounds

(2R,3R)-Dimethyl-2,3-O-isopropylidene tartrate
CID 688155
4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 688156
Diethyl 1,4-dioxaspiro[4,4]nonan-2,3-dicarboxylate
CID 245393
(4R,5R)-Diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 774789
Dimethyl (2R,3R,5R,6R)-dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-dicarboxylate
CID 10732364
Diethyl 1,3-dioxolane-4,5-dicarboxylate
CID 575846
Diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 615621
4,5-Diethyl 2-oxo-1,3-dioxolane-4,5-dicarboxylate
CID 67805693
Dimethyl 1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
CID 249518
Dimethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 318276
t-Butyl [(5s)-2,2-bis(trifluoromethyl)-4-oxo-1,3-dioxolan-5-yl]acetate
CID 129705699
2S-tert-Butoxy-succinic acid diethyl ester
CID 10263940

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (CID 25227959) is dimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is COC(=O)[C@@H]1OC(C)(C)O[C@@]1(COC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is HZSSLUGQWLHUTO-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H18O8/c1-7(13)18-6-12(10(15)17-5)8(9(14)16-4)19-11(2,3)20-12/h8H,6H2,1-5H3/t8-,12+/m0/s1.
What are the key properties of dimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
dimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 290.27 g/mol, XLogP of -0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 25227959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).