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

C9H14O6 — CID 688156

IUPACdimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)OC
InChIInChI=1S/C9H14O6/c1-9(2)14-5(7(10)12-3)6(15-9)8(11)13-4/h5-6H,1-4H3/t5-,6-/m0/s1
InChIKeyROZOUYVVWUTPNG-WDSKDSINSA-N
MW218.20 g/mol
LogP-0.15
Rot. Bonds2

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

dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 688156) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID688156
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namedimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)OC
InChIInChI=1S/C9H14O6/c1-9(2)14-5(7(10)12-3)6(15-9)8(11)13-4/h5-6H,1-4H3/t5-,6-/m0/s1
InChIKeyROZOUYVVWUTPNG-WDSKDSINSA-N
XLogP-0.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
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

(+)-Diacetyl-L-tartaric anhydride
CID 513914
Diethyl oxirane-2,3-dicarboxylate
CID 12567702
2,3-diethyl (2R,3R)-oxirane-2,3-dicarboxylate
CID 2733646
Methyl (4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 853166
Succinic acid, 2,3-diethoxy-, diethyl ester
CID 96236
Methyl (2,2-dimethyl-1,3-dioxolan-4-yl)acetate
CID 361323
(S)-2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 641720
(2R,3R)-Dimethyl-2,3-O-isopropylidene tartrate
CID 688155
Methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 853165
Methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 6544468
(+)-O-Acetyl-D-malic Anhydride
CID 9815264
(3S)-2,5-dioxooxolan-3-yl acetate
CID 11126528

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (CID 688156) is dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is COC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is ROZOUYVVWUTPNG-WDSKDSINSA-N. The full InChI is InChI=1S/C9H14O6/c1-9(2)14-5(7(10)12-3)6(15-9)8(11)13-4/h5-6H,1-4H3/t5-,6-/m0/s1.
What are the key properties of dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 218.20 g/mol, XLogP of -0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 688156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).