(4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide

C26H34N2O7 — CID 54752958

IUPAC(4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide
SMILESCC(/C=C/C(=O)CC(=O)N[C@@H]1C(=O)N(C)C(=O)[C@H]1C)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C=C[C@@]23CO3)[C@@H]1C
InChIInChI=1S/C26H34N2O7/c1-14(7-8-18(29)12-20(30)27-21-17(4)23(31)28(6)24(21)32)11-15(2)22-16(3)19-9-10-26(13-33-26)25(5,34-19)35-22/h7-11,15-17,19,21-22H,12-13H2,1-6H3,(H,27,30)/b8-7+,14-11+/t15-,16+,17+,19-,21+,22-,25-,26-/m1/s1
InChIKeyITQKUGUOBJERJK-WUXHFPTOSA-N
MW486.57 g/mol
LogP1.68
Rot. Bonds7

About (4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide

(4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide (PubChem CID 54752958) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is (4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide.

Molecular Properties

Compound Name(4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide
PubChem CID54752958
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Name(4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide
SMILESCC(/C=C/C(=O)CC(=O)N[C@@H]1C(=O)N(C)C(=O)[C@H]1C)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C=C[C@@]23CO3)[C@@H]1C
InChIInChI=1S/C26H34N2O7/c1-14(7-8-18(29)12-20(30)27-21-17(4)23(31)28(6)24(21)32)11-15(2)22-16(3)19-9-10-26(13-33-26)25(5,34-19)35-22/h7-11,15-17,19,21-22H,12-13H2,1-6H3,(H,27,30)/b8-7+,14-11+/t15-,16+,17+,19-,21+,22-,25-,26-/m1/s1
InChIKeyITQKUGUOBJERJK-WUXHFPTOSA-N
XLogP1.68
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide with MolForge

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Related Compounds

ethyl (2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate
CID 101264016
(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
(2S)-2-[(2S,4Z)-4-[(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]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide
CID 54692131
2-[(4Z)-4-[6-(1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl)-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-(5-hydroxy-6-methyloxan-2-yl)-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide
CID 54684019
(2R)-2-[(2R,4E)-4-[(2E,4E,6S)-6-[(1R,3S,4R,5R,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(5S,6R)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide
CID 54728681
(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)-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-[(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide?
The IUPAC name of (4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide (CID 54752958) is (4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide.
What is the SMILES notation for (4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide?
The canonical SMILES for (4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide is CC(/C=C/C(=O)CC(=O)N[C@@H]1C(=O)N(C)C(=O)[C@H]1C)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C=C[C@@]23CO3)[C@@H]1C.
What is the InChIKey of (4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide?
The InChIKey is ITQKUGUOBJERJK-WUXHFPTOSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-14(7-8-18(29)12-20(30)27-21-17(4)23(31)28(6)24(21)32)11-15(2)22-16(3)19-9-10-26(13-33-26)25(5,34-19)35-22/h7-11,15-17,19,21-22H,12-13H2,1-6H3,(H,27,30)/b8-7+,14-11+/t15-,16+,17+,19-,21+,22-,25-,26-/m1/s1.
What are the key properties of (4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide?
(4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide has a molecular weight of 486.57 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8R)-N-[(3S,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-8-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-6-methyl-3-oxonona-4,6-dienamide is sourced from PubChem (CID 54752958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).