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

C34H36N2O4S — CID 135760128

IUPAC(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(thiophen-2-ylmethyl)-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(Cc3cccs3)C(=O)[C@@H]2C1
InChIInChI=1S/C34H36N2O4S/c1-4-23-17-26-31(34(39)36(33(26)38)18-25-8-7-13-41-25)27-19-40-29(30(23)27)11-10-24(28-9-5-6-12-35-28)16-22-14-20(2)32(37)21(3)15-22/h5-9,12-16,26-27,29,31,37H,4,10-11,17-19H2,1-3H3/b24-16-/t26-,27+,29-,31-/m1/s1
InChIKeyNIVJMNRCULOZIK-PBQACCMRSA-N
MW568.74 g/mol
LogP6.71
Rot. Bonds8

About (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 135760128) has the molecular formula C34H36N2O4S and a molecular weight of 568.74 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-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID135760128
Molecular FormulaC34H36N2O4S
Molecular Weight568.74 g/mol
Exact Mass568.24
IUPAC Name(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(thiophen-2-ylmethyl)-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(Cc3cccs3)C(=O)[C@@H]2C1
InChIInChI=1S/C34H36N2O4S/c1-4-23-17-26-31(34(39)36(33(26)38)18-25-8-7-13-41-25)27-19-40-29(30(23)27)11-10-24(28-9-5-6-12-35-28)16-22-14-20(2)32(37)21(3)15-22/h5-9,12-16,26-27,29,31,37H,4,10-11,17-19H2,1-3H3/b24-16-/t26-,27+,29-,31-/m1/s1
InChIKeyNIVJMNRCULOZIK-PBQACCMRSA-N
XLogP6.71
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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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-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 135760128) is (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-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(Cc3cccs3)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-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is NIVJMNRCULOZIK-PBQACCMRSA-N. The full InChI is InChI=1S/C34H36N2O4S/c1-4-23-17-26-31(34(39)36(33(26)38)18-25-8-7-13-41-25)27-19-40-29(30(23)27)11-10-24(28-9-5-6-12-35-28)16-22-14-20(2)32(37)21(3)15-22/h5-9,12-16,26-27,29,31,37H,4,10-11,17-19H2,1-3H3/b24-16-/t26-,27+,29-,31-/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-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 568.74 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 135760128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).