(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

C22H31NO7 — CID 54734266

IUPAC(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
SMILESCC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@@H]([C@@H]1C)[C@H](O)[C@H](O)[C@H]2C
InChIInChI=1S/C22H31NO7/c1-10(6-7-14(24)16-15(25)9-23-21(16)28)8-11(2)19-12(3)20-18(27)17(26)13(4)22(5,29-19)30-20/h6-8,11-13,17-20,24,26-27H,9H2,1-5H3,(H,23,28)/b7-6+,10-8+,16-14+/t11-,12-,13-,17-,18-,19-,20+,22+/m1/s1
InChIKeyUBJIPEORQUJGGG-SDXUQBBQSA-N
MW421.49 g/mol
LogP1.14
Rot. Bonds4

About (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

(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 (PubChem CID 54734266) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54734266
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Name(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
SMILESCC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@@H]([C@@H]1C)[C@H](O)[C@H](O)[C@H]2C
InChIInChI=1S/C22H31NO7/c1-10(6-7-14(24)16-15(25)9-23-21(16)28)8-11(2)19-12(3)20-18(27)17(26)13(4)22(5,29-19)30-20/h6-8,11-13,17-20,24,26-27H,9H2,1-5H3,(H,23,28)/b7-6+,10-8+,16-14+/t11-,12-,13-,17-,18-,19-,20+,22+/m1/s1
InChIKeyUBJIPEORQUJGGG-SDXUQBBQSA-N
XLogP1.14
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.14
H-Bond Donors ≤ 54
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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@@H]1C)[C@H](O)[C@H](O)[C@H]2C.
What is the InChIKey of (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?
The InChIKey is UBJIPEORQUJGGG-SDXUQBBQSA-N. The full InChI is InChI=1S/C22H31NO7/c1-10(6-7-14(24)16-15(25)9-23-21(16)28)8-11(2)19-12(3)20-18(27)17(26)13(4)22(5,29-19)30-20/h6-8,11-13,17-20,24,26-27H,9H2,1-5H3,(H,23,28)/b7-6+,10-8+,16-14+/t11-,12-,13-,17-,18-,19-,20+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.49 g/mol, XLogP of 1.14, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54734266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).