methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate

C13H16O4 — CID 175000111

IUPACmethyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1CO[C@@](C)(c2ccccc2C)O1
InChIInChI=1S/C13H16O4/c1-9-6-4-5-7-10(9)13(2)16-8-11(17-13)12(14)15-3/h4-7,11H,8H2,1-3H3/t11-,13-/m1/s1
InChIKeyLEWLYNXGIVURDD-DGCLKSJQSA-N
MW236.27 g/mol
LogP1.76
Rot. Bonds2

About methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate

methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate (PubChem CID 175000111) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate
PubChem CID175000111
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1CO[C@@](C)(c2ccccc2C)O1
InChIInChI=1S/C13H16O4/c1-9-6-4-5-7-10(9)13(2)16-8-11(17-13)12(14)15-3/h4-7,11H,8H2,1-3H3/t11-,13-/m1/s1
InChIKeyLEWLYNXGIVURDD-DGCLKSJQSA-N
XLogP1.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate (CID 175000111) is methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate is COC(=O)[C@H]1CO[C@@](C)(c2ccccc2C)O1.
What is the InChIKey of methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate?
The InChIKey is LEWLYNXGIVURDD-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-6-4-5-7-10(9)13(2)16-8-11(17-13)12(14)15-3/h4-7,11H,8H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate?
methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 175000111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).