dimethyl (2R,5R)-2-(4-chlorophenyl)-5-(1,3-dioxoisoindol-2-yl)oxolane-3,3-dicarboxylate

C22H18ClNO7 — CID 56965034

IUPACdimethyl (2R,5R)-2-(4-chlorophenyl)-5-(1,3-dioxoisoindol-2-yl)oxolane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](N2C(=O)c3ccccc3C2=O)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClNO7/c1-29-20(27)22(21(28)30-2)11-16(31-17(22)12-7-9-13(23)10-8-12)24-18(25)14-5-3-4-6-15(14)19(24)26/h3-10,16-17H,11H2,1-2H3/t16-,17-/m1/s1
InChIKeyFXSFUGDEEICTFM-IAGOWNOFSA-N
MW443.84 g/mol
LogP2.76
Rot. Bonds4

About dimethyl (2R,5R)-2-(4-chlorophenyl)-5-(1,3-dioxoisoindol-2-yl)oxolane-3,3-dicarboxylate

dimethyl (2R,5R)-2-(4-chlorophenyl)-5-(1,3-dioxoisoindol-2-yl)oxolane-3,3-dicarboxylate (PubChem CID 56965034) has the molecular formula C22H18ClNO7 and a molecular weight of 443.84 g/mol. Its IUPAC name is dimethyl (2R,5R)-2-(4-chlorophenyl)-5-(1,3-dioxoisoindol-2-yl)oxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5R)-2-(4-chlorophenyl)-5-(1,3-dioxoisoindol-2-yl)oxolane-3,3-dicarboxylate
PubChem CID56965034
Molecular FormulaC22H18ClNO7
Molecular Weight443.84 g/mol
Exact Mass443.08
IUPAC Namedimethyl (2R,5R)-2-(4-chlorophenyl)-5-(1,3-dioxoisoindol-2-yl)oxolane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](N2C(=O)c3ccccc3C2=O)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClNO7/c1-29-20(27)22(21(28)30-2)11-16(31-17(22)12-7-9-13(23)10-8-12)24-18(25)14-5-3-4-6-15(14)19(24)26/h3-10,16-17H,11H2,1-2H3/t16-,17-/m1/s1
InChIKeyFXSFUGDEEICTFM-IAGOWNOFSA-N
XLogP2.76
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,5R)-2-(4-chlorophenyl)-5-(1,3-dioxoisoindol-2-yl)oxolane-3,3-dicarboxylate?
The IUPAC name of dimethyl (2R,5R)-2-(4-chlorophenyl)-5-(1,3-dioxoisoindol-2-yl)oxolane-3,3-dicarboxylate (CID 56965034) is dimethyl (2R,5R)-2-(4-chlorophenyl)-5-(1,3-dioxoisoindol-2-yl)oxolane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5R)-2-(4-chlorophenyl)-5-(1,3-dioxoisoindol-2-yl)oxolane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,5R)-2-(4-chlorophenyl)-5-(1,3-dioxoisoindol-2-yl)oxolane-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](N2C(=O)c3ccccc3C2=O)O[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of dimethyl (2R,5R)-2-(4-chlorophenyl)-5-(1,3-dioxoisoindol-2-yl)oxolane-3,3-dicarboxylate?
The InChIKey is FXSFUGDEEICTFM-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H18ClNO7/c1-29-20(27)22(21(28)30-2)11-16(31-17(22)12-7-9-13(23)10-8-12)24-18(25)14-5-3-4-6-15(14)19(24)26/h3-10,16-17H,11H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of dimethyl (2R,5R)-2-(4-chlorophenyl)-5-(1,3-dioxoisoindol-2-yl)oxolane-3,3-dicarboxylate?
dimethyl (2R,5R)-2-(4-chlorophenyl)-5-(1,3-dioxoisoindol-2-yl)oxolane-3,3-dicarboxylate has a molecular weight of 443.84 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5R)-2-(4-chlorophenyl)-5-(1,3-dioxoisoindol-2-yl)oxolane-3,3-dicarboxylate is sourced from PubChem (CID 56965034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).