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

C13H16O4 — CID 72714023

IUPACmethyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@@H]1c1ccccc1
InChIInChI=1S/C13H16O4/c1-13(2)16-10(9-7-5-4-6-8-9)11(17-13)12(14)15-3/h4-8,10-11H,1-3H3/t10-,11+/m1/s1
InChIKeyATJYPZWFJIJBKL-MNOVXSKESA-N
MW236.27 g/mol
LogP2.05
Rot. Bonds2

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

methyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate (PubChem CID 72714023) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate
PubChem CID72714023
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@@H]1c1ccccc1
InChIInChI=1S/C13H16O4/c1-13(2)16-10(9-7-5-4-6-8-9)11(17-13)12(14)15-3/h4-8,10-11H,1-3H3/t10-,11+/m1/s1
InChIKeyATJYPZWFJIJBKL-MNOVXSKESA-N
XLogP2.05
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 ≤ 52.05
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-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate (CID 72714023) is methyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@H]1OC(C)(C)O[C@@H]1c1ccccc1.
What is the InChIKey of methyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate?
The InChIKey is ATJYPZWFJIJBKL-MNOVXSKESA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2)16-10(9-7-5-4-6-8-9)11(17-13)12(14)15-3/h4-8,10-11H,1-3H3/t10-,11+/m1/s1.
What are the key properties of methyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 2.05, 2 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-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 72714023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).