(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

C24H21NO8 — CID 97037932

IUPAC(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
SMILESO=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc3c(c2)OCO3)C1=C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H21NO8/c26-22(14-4-6-17-19(9-14)33-12-31-17)20-21(13-3-5-16-18(8-13)32-11-30-16)25(24(28)23(20)27)10-15-2-1-7-29-15/h3-6,8-9,15,21,26H,1-2,7,10-12H2/t15-,21+/m0/s1
InChIKeyOGYFGWSQHNODHE-YCRPNKLZSA-N
MW451.43 g/mol
LogP2.74
Rot. Bonds4

About (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

(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 (PubChem CID 97037932) has the molecular formula C24H21NO8 and a molecular weight of 451.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97037932
Molecular FormulaC24H21NO8
Molecular Weight451.43 g/mol
Exact Mass451.13
IUPAC Name(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
SMILESO=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc3c(c2)OCO3)C1=C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H21NO8/c26-22(14-4-6-17-19(9-14)33-12-31-17)20-21(13-3-5-16-18(8-13)32-11-30-16)25(24(28)23(20)27)10-15-2-1-7-29-15/h3-6,8-9,15,21,26H,1-2,7,10-12H2/t15-,21+/m0/s1
InChIKeyOGYFGWSQHNODHE-YCRPNKLZSA-N
XLogP2.74
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125726
(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
(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
(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
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651349
(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
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4610038
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6028951
(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
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 97037742
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc3c(c2)OCO3)C1=C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of (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?
The InChIKey is OGYFGWSQHNODHE-YCRPNKLZSA-N. The full InChI is InChI=1S/C24H21NO8/c26-22(14-4-6-17-19(9-14)33-12-31-17)20-21(13-3-5-16-18(8-13)32-11-30-16)25(24(28)23(20)27)10-15-2-1-7-29-15/h3-6,8-9,15,21,26H,1-2,7,10-12H2/t15-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 451.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97037932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).