(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

C22H27NO7 — CID 98511756

IUPAC(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
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+/m0/s1
InChIKeyURGUBECARCAPRI-ONQJPWNYSA-N
MW417.46 g/mol
LogP1.51
Rot. Bonds4

About (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

(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 (PubChem CID 98511756) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98511756
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name(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
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+/m0/s1
InChIKeyURGUBECARCAPRI-ONQJPWNYSA-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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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-[(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?
The InChIKey is URGUBECARCAPRI-ONQJPWNYSA-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+/m0/s1.
What are the key properties of (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?
(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 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-[(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 is sourced from PubChem (CID 98511756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).