(3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione

C22H27NO5 — CID 155923752

IUPAC(3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione
SMILESCC1=CC[C@H]2O[C@]1(C)O[C@H]([C@H](C)/C=C(C)/C=C/C(O)=C1/C(=O)C=NC1=O)[C@H]2C
InChIInChI=1S/C22H27NO5/c1-12(6-8-16(24)19-17(25)11-23-21(19)26)10-13(2)20-15(4)18-9-7-14(3)22(5,27-18)28-20/h6-8,10-11,13,15,18,20,24H,9H2,1-5H3/b8-6+,12-10+,19-16+/t13-,15+,18-,20-,22-/m1/s1
InChIKeyMHIKRZGCDBIVFG-IVGQTCGHSA-N
MW385.46 g/mol
LogP3.60
Rot. Bonds4

About (3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione

(3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione (PubChem CID 155923752) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is (3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione.

Molecular Properties

Compound Name(3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione
PubChem CID155923752
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione
SMILESCC1=CC[C@H]2O[C@]1(C)O[C@H]([C@H](C)/C=C(C)/C=C/C(O)=C1/C(=O)C=NC1=O)[C@H]2C
InChIInChI=1S/C22H27NO5/c1-12(6-8-16(24)19-17(25)11-23-21(19)26)10-13(2)20-15(4)18-9-7-14(3)22(5,27-18)28-20/h6-8,10-11,13,15,18,20,24H,9H2,1-5H3/b8-6+,12-10+,19-16+/t13-,15+,18-,20-,22-/m1/s1
InChIKeyMHIKRZGCDBIVFG-IVGQTCGHSA-N
XLogP3.60
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione?
The IUPAC name of (3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione (CID 155923752) is (3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione.
What is the SMILES notation for (3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione?
The canonical SMILES for (3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione is CC1=CC[C@H]2O[C@]1(C)O[C@H]([C@H](C)/C=C(C)/C=C/C(O)=C1/C(=O)C=NC1=O)[C@H]2C.
What is the InChIKey of (3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione?
The InChIKey is MHIKRZGCDBIVFG-IVGQTCGHSA-N. The full InChI is InChI=1S/C22H27NO5/c1-12(6-8-16(24)19-17(25)11-23-21(19)26)10-13(2)20-15(4)18-9-7-14(3)22(5,27-18)28-20/h6-8,10-11,13,15,18,20,24H,9H2,1-5H3/b8-6+,12-10+,19-16+/t13-,15+,18-,20-,22-/m1/s1.
What are the key properties of (3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione?
(3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione has a molecular weight of 385.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dienylidene]pyrrole-2,4-dione is sourced from PubChem (CID 155923752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).