5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione

C22H29NO5 — CID 177400513

IUPAC5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione
SMILESCC=C(C)CC(C)CC(C)C(O)=C1C(=O)NC(C(O)c2ccc(O)cc2)C1=O
InChIInChI=1S/C22H29NO5/c1-5-12(2)10-13(3)11-14(4)19(25)17-21(27)18(23-22(17)28)20(26)15-6-8-16(24)9-7-15/h5-9,13-14,18,20,24-26H,10-11H2,1-4H3,(H,23,28)
InChIKeyXMKADGQOSSRGKD-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.32
Rot. Bonds7

About 5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione

5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione (PubChem CID 177400513) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione
PubChem CID177400513
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione
SMILESCC=C(C)CC(C)CC(C)C(O)=C1C(=O)NC(C(O)c2ccc(O)cc2)C1=O
InChIInChI=1S/C22H29NO5/c1-5-12(2)10-13(3)11-14(4)19(25)17-21(27)18(23-22(17)28)20(26)15-6-8-16(24)9-7-15/h5-9,13-14,18,20,24-26H,10-11H2,1-4H3,(H,23,28)
InChIKeyXMKADGQOSSRGKD-UHFFFAOYSA-N
XLogP3.32
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione?
The IUPAC name of 5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione (CID 177400513) is 5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione.
What is the SMILES notation for 5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione?
The canonical SMILES for 5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione is CC=C(C)CC(C)CC(C)C(O)=C1C(=O)NC(C(O)c2ccc(O)cc2)C1=O.
What is the InChIKey of 5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione?
The InChIKey is XMKADGQOSSRGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-5-12(2)10-13(3)11-14(4)19(25)17-21(27)18(23-22(17)28)20(26)15-6-8-16(24)9-7-15/h5-9,13-14,18,20,24-26H,10-11H2,1-4H3,(H,23,28).
What are the key properties of 5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione?
5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione has a molecular weight of 387.48 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione is sourced from PubChem (CID 177400513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).