(3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione

C22H27NO7 — CID 54748048

IUPAC(3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione
SMILESCC(C=C/C(O)=C1/C(=O)CNC1=O)=C[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C
InChIInChI=1S/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,24H,9H2,1-5H3,(H,23,27)/b7-6?,10-8?,15-13+/t11-,12-,17-,18+,19+,21+,22+/m1/s1
InChIKeyURGUBECARCAPRI-ZLSWCOFTSA-N
MW417.46 g/mol
LogP1.51
Rot. Bonds4

About (3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione

(3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione (PubChem CID 54748048) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is (3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione
PubChem CID54748048
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name(3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione
SMILESCC(C=C/C(O)=C1/C(=O)CNC1=O)=C[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C
InChIInChI=1S/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,24H,9H2,1-5H3,(H,23,27)/b7-6?,10-8?,15-13+/t11-,12-,17-,18+,19+,21+,22+/m1/s1
InChIKeyURGUBECARCAPRI-ZLSWCOFTSA-N
XLogP1.51
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E)-3-[(2Z,4E,6S)-1-hydroxy-4-methyl-6-[(1R,2R,4S,6R,7S,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione
CID 98511756
(3Z)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(2S,4R,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione
CID 54748047
(3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6R,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione
CID 162960815
(3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(2S)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione
CID 102004952
(3E)-3-[(2E,6R)-1-hydroxy-4-methyl-6-[(1S,3R,4R,5S)-1,4,8-trimethyl-6-oxo-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione
CID 163194680
(3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-(1,4,8-trimethyl-6-oxo-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl)hepta-2,4-dienylidene]pyrrolidine-2,4-dione
CID 138979360
(3E)-3-[(2E,4E,6R)-6-[(1S,2S,4R,6S,7R,8R)-1,7-dimethyl-5-oxo-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione
CID 102365443
(3E)-3-[(2E,4E,6R)-6-[(1S,3R,4R,5S,6R,7R,8R)-6,7-dihydroxy-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]nonan-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione
CID 54734266
(3E)-3-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione
CID 54728541
methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,6,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
CID 162870197
methyl 10-[7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
CID 74088343
methyl 10-[(3E,5E,7Z)-7-hydroxy-4-methyl-7-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)hepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
CID 54676855

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione?
The IUPAC name of (3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione (CID 54748048) is (3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione.
What is the SMILES notation for (3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione?
The canonical SMILES for (3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione is CC(C=C/C(O)=C1/C(=O)CNC1=O)=C[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C.
What is the InChIKey of (3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione?
The InChIKey is URGUBECARCAPRI-ZLSWCOFTSA-N. The full InChI is InChI=1S/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,24H,9H2,1-5H3,(H,23,27)/b7-6?,10-8?,15-13+/t11-,12-,17-,18+,19+,21+,22+/m1/s1.
What are the key properties of (3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione?
(3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione has a molecular weight of 417.46 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(6R)-1-hydroxy-4-methyl-6-[(1S,2S,4R,6S,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione is sourced from PubChem (CID 54748048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).