(5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

C24H23NO6 — CID 1125726

IUPAC(5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H23NO6/c1-14-4-6-15(7-5-14)22(26)20-21(16-8-9-18-19(11-16)31-13-30-18)25(24(28)23(20)27)12-17-3-2-10-29-17/h4-9,11,17,21,26H,2-3,10,12-13H2,1H3/t17-,21-/m1/s1
InChIKeyRFLQRXPBFBMICY-DYESRHJHSA-N
MW421.45 g/mol
LogP3.32
Rot. Bonds4

About (5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

(5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (PubChem CID 1125726) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is (5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
PubChem CID1125726
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Name(5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H23NO6/c1-14-4-6-15(7-5-14)22(26)20-21(16-8-9-18-19(11-16)31-13-30-18)25(24(28)23(20)27)12-17-3-2-10-29-17/h4-9,11,17,21,26H,2-3,10,12-13H2,1H3/t17-,21-/m1/s1
InChIKeyRFLQRXPBFBMICY-DYESRHJHSA-N
XLogP3.32
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 ≤ 53.32
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

(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
(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)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125709
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125647
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125650
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6169091
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6070161
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651349
(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6135510
4-[hydroxy-(4-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 3133212
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3380422
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125655

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (CID 1125726) is (5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The InChIKey is RFLQRXPBFBMICY-DYESRHJHSA-N. The full InChI is InChI=1S/C24H23NO6/c1-14-4-6-15(7-5-14)22(26)20-21(16-8-9-18-19(11-16)31-13-30-18)25(24(28)23(20)27)12-17-3-2-10-29-17/h4-9,11,17,21,26H,2-3,10,12-13H2,1H3/t17-,21-/m1/s1.
What are the key properties of (5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
(5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione has a molecular weight of 421.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 1125726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).