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

C8H14O4 — CID 6544468

IUPACmethyl (4S,5R)-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+/m1/s1
InChIKeyAELKYRWKHKGMAD-RITPCOANSA-N
MW174.20 g/mol
LogP0.70
Rot. Bonds1

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

methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 6544468) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
PubChem CID6544468
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl (4S,5R)-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+/m1/s1
InChIKeyAELKYRWKHKGMAD-RITPCOANSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate (CID 6544468) is methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-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 (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is AELKYRWKHKGMAD-RITPCOANSA-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+/m1/s1.
What are the key properties of methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-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 (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 6544468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).