(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione

C24H23NO6 — CID 1033626

IUPAC(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccccc2)C1=C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H23NO6/c26-22(16-8-9-18-19(13-16)31-12-11-30-18)20-21(15-5-2-1-3-6-15)25(24(28)23(20)27)14-17-7-4-10-29-17/h1-3,5-6,8-9,13,17,21,26H,4,7,10-12,14H2/t17-,21-/m0/s1
InChIKeyZTOQZGPZTXXSSG-UWJYYQICSA-N
MW421.45 g/mol
LogP3.06
Rot. Bonds4

About (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione

(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione (PubChem CID 1033626) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
PubChem CID1033626
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Name(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccccc2)C1=C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H23NO6/c26-22(16-8-9-18-19(13-16)31-12-11-30-18)20-21(15-5-2-1-3-6-15)25(24(28)23(20)27)14-17-7-4-10-29-17/h1-3,5-6,8-9,13,17,21,26H,4,7,10-12,14H2/t17-,21-/m0/s1
InChIKeyZTOQZGPZTXXSSG-UWJYYQICSA-N
XLogP3.06
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1033629
(5R)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27308728
(5S)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27308725
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639842
(5R)-5-(1,3-benzodioxol-5-yl)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 97037932
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4610038
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108596366
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655903
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 5345154
4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 2878236
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 5442833
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2945434

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione (CID 1033626) is (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccccc2)C1=C(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is ZTOQZGPZTXXSSG-UWJYYQICSA-N. The full InChI is InChI=1S/C24H23NO6/c26-22(16-8-9-18-19(13-16)31-12-11-30-18)20-21(15-5-2-1-3-6-15)25(24(28)23(20)27)14-17-7-4-10-29-17/h1-3,5-6,8-9,13,17,21,26H,4,7,10-12,14H2/t17-,21-/m0/s1.
What are the key properties of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione?
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 421.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 1033626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).