[(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate

C20H23ClO6 — CID 118268448

IUPAC[(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate
SMILESCC1(C)OC[C@H]([C@H]2OC(=O)C(OC(=O)C(C)(C)C)=C2c2ccc(Cl)cc2)O1
InChIInChI=1S/C20H23ClO6/c1-19(2,3)18(23)26-16-14(11-6-8-12(21)9-7-11)15(25-17(16)22)13-10-24-20(4,5)27-13/h6-9,13,15H,10H2,1-5H3/t13-,15-/m1/s1
InChIKeyCMSLGADPWDXAAF-UKRRQHHQSA-N
MW394.85 g/mol
LogP3.72
Rot. Bonds3

About [(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate

[(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate (PubChem CID 118268448) has the molecular formula C20H23ClO6 and a molecular weight of 394.85 g/mol. Its IUPAC name is [(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate
PubChem CID118268448
Molecular FormulaC20H23ClO6
Molecular Weight394.85 g/mol
Exact Mass394.12
IUPAC Name[(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate
SMILESCC1(C)OC[C@H]([C@H]2OC(=O)C(OC(=O)C(C)(C)C)=C2c2ccc(Cl)cc2)O1
InChIInChI=1S/C20H23ClO6/c1-19(2,3)18(23)26-16-14(11-6-8-12(21)9-7-11)15(25-17(16)22)13-10-24-20(4,5)27-13/h6-9,13,15H,10H2,1-5H3/t13-,15-/m1/s1
InChIKeyCMSLGADPWDXAAF-UKRRQHHQSA-N
XLogP3.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate (CID 118268448) is [(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate is CC1(C)OC[C@H]([C@H]2OC(=O)C(OC(=O)C(C)(C)C)=C2c2ccc(Cl)cc2)O1.
What is the InChIKey of [(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate?
The InChIKey is CMSLGADPWDXAAF-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H23ClO6/c1-19(2,3)18(23)26-16-14(11-6-8-12(21)9-7-11)15(25-17(16)22)13-10-24-20(4,5)27-13/h6-9,13,15H,10H2,1-5H3/t13-,15-/m1/s1.
What are the key properties of [(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate?
[(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate has a molecular weight of 394.85 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 118268448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).