methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate

C8H14O4 — CID 853434

IUPACmethyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C8H14O4/c1-5-6(7(9)10-4)12-8(2,3)11-5/h5-6H,1-4H3/t5-,6+/m0/s1
InChIKeyAELKYRWKHKGMAD-NTSWFWBYSA-N
MW174.20 g/mol
LogP0.70
Rot. Bonds1

About methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate

methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 853434) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
PubChem CID853434
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C8H14O4/c1-5-6(7(9)10-4)12-8(2,3)11-5/h5-6H,1-4H3/t5-,6+/m0/s1
InChIKeyAELKYRWKHKGMAD-NTSWFWBYSA-N
XLogP0.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate
CID 95392
Ethyl acetoacetate ethyleneglycol ketal
CID 80865
(+)-Diacetyl-L-tartaric anhydride
CID 513914
Methyl (4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 853166
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
4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 688156
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
Methyl (2-methyl-1,3-dioxolan-2-yl)acetate
CID 11816007
2,5-Dioxooxolane-3,4-diyl diacetate
CID 95411

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate (CID 853434) is methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1OC(C)(C)O[C@H]1C.
What is the InChIKey of methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is AELKYRWKHKGMAD-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H14O4/c1-5-6(7(9)10-4)12-8(2,3)11-5/h5-6H,1-4H3/t5-,6+/m0/s1.
What are the key properties of methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 174.20 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 853434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).