(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C35H36N2O4 — CID 135832256

IUPAC(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H36N2O4/c1-4-24-19-27-32(35(40)37(34(27)39)26-10-6-5-7-11-26)28-20-41-30(31(24)28)14-13-25(29-12-8-9-15-36-29)18-23-16-21(2)33(38)22(3)17-23/h5-12,15-18,27-28,30,32,38H,4,13-14,19-20H2,1-3H3/b25-18-/t27-,28+,30-,32-/m1/s1
InChIKeyQAPTUTDNQPCJRC-IKJGKDQWSA-N
MW548.68 g/mol
LogP6.66
Rot. Bonds7

About (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 135832256) has the molecular formula C35H36N2O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID135832256
Molecular FormulaC35H36N2O4
Molecular Weight548.68 g/mol
Exact Mass548.27
IUPAC Name(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H36N2O4/c1-4-24-19-27-32(35(40)37(34(27)39)26-10-6-5-7-11-26)28-20-41-30(31(24)28)14-13-25(29-12-8-9-15-36-29)18-23-16-21(2)33(38)22(3)17-23/h5-12,15-18,27-28,30,32,38H,4,13-14,19-20H2,1-3H3/b25-18-/t27-,28+,30-,32-/m1/s1
InChIKeyQAPTUTDNQPCJRC-IKJGKDQWSA-N
XLogP6.66
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-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 (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 135832256) is (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is QAPTUTDNQPCJRC-IKJGKDQWSA-N. The full InChI is InChI=1S/C35H36N2O4/c1-4-24-19-27-32(35(40)37(34(27)39)26-10-6-5-7-11-26)28-20-41-30(31(24)28)14-13-25(29-12-8-9-15-36-29)18-23-16-21(2)33(38)22(3)17-23/h5-12,15-18,27-28,30,32,38H,4,13-14,19-20H2,1-3H3/b25-18-/t27-,28+,30-,32-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 548.68 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 135832256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).