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

C12H12Cl2O4 — CID 90018589

IUPACmethyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)O[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O4/c1-6-17-10(11(18-6)12(15)16-2)8-4-3-7(13)5-9(8)14/h3-6,10-11H,1-2H3/t6?,10-,11+/m0/s1
InChIKeyWROYTTWEGQXTGK-YAPKUGLOSA-N
MW291.13 g/mol
LogP2.97
Rot. Bonds2

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

methyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate (PubChem CID 90018589) has the molecular formula C12H12Cl2O4 and a molecular weight of 291.13 g/mol. Its IUPAC name is methyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
PubChem CID90018589
Molecular FormulaC12H12Cl2O4
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Namemethyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)O[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O4/c1-6-17-10(11(18-6)12(15)16-2)8-4-3-7(13)5-9(8)14/h3-6,10-11H,1-2H3/t6?,10-,11+/m0/s1
InChIKeyWROYTTWEGQXTGK-YAPKUGLOSA-N
XLogP2.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate (CID 90018589) is methyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1OC(C)O[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate?
The InChIKey is WROYTTWEGQXTGK-YAPKUGLOSA-N. The full InChI is InChI=1S/C12H12Cl2O4/c1-6-17-10(11(18-6)12(15)16-2)8-4-3-7(13)5-9(8)14/h3-6,10-11H,1-2H3/t6?,10-,11+/m0/s1.
What are the key properties of methyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate has a molecular weight of 291.13 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 90018589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).