methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate

C15H20O4 — CID 11265546

IUPACmethyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C)OC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C15H20O4/c1-10-12(14(16)17-4)13(19-15(2,3)18-10)11-8-6-5-7-9-11/h5-10,12-13H,1-4H3/t10-,12+,13+/m1/s1
InChIKeyYWCLGJQXVTVDLV-WXHSDQCUSA-N
MW264.32 g/mol
LogP2.69
Rot. Bonds2

About methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate

methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate (PubChem CID 11265546) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate
PubChem CID11265546
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C)OC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C15H20O4/c1-10-12(14(16)17-4)13(19-15(2,3)18-10)11-8-6-5-7-9-11/h5-10,12-13H,1-4H3/t10-,12+,13+/m1/s1
InChIKeyYWCLGJQXVTVDLV-WXHSDQCUSA-N
XLogP2.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate?
The IUPAC name of methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate (CID 11265546) is methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate is COC(=O)[C@H]1[C@@H](C)OC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate?
The InChIKey is YWCLGJQXVTVDLV-WXHSDQCUSA-N. The full InChI is InChI=1S/C15H20O4/c1-10-12(14(16)17-4)13(19-15(2,3)18-10)11-8-6-5-7-9-11/h5-10,12-13H,1-4H3/t10-,12+,13+/m1/s1.
What are the key properties of methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate?
methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 11265546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).