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

C32H32N2O4S — CID 23918552

IUPAC(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-hydroxyphenyl)-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/c3cccc(O)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1
InChIInChI=1S/C32H32N2O4S/c1-2-21-17-25-30(32(37)34(31(25)36)18-24-9-6-14-39-24)26-19-38-28(29(21)26)12-11-22(27-10-3-4-13-33-27)15-20-7-5-8-23(35)16-20/h3-10,13-16,25-26,28,30,35H,2,11-12,17-19H2,1H3/b22-15-/t25-,26+,28-,30-/m1/s1
InChIKeyBDRJVPGVHJPFHF-BZYZRONJSA-N
MW540.69 g/mol
LogP6.10
Rot. Bonds8

About (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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 23918552) has the molecular formula C32H32N2O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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 CID23918552
Molecular FormulaC32H32N2O4S
Molecular Weight540.69 g/mol
Exact Mass540.21
IUPAC Name(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-hydroxyphenyl)-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/c3cccc(O)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1
InChIInChI=1S/C32H32N2O4S/c1-2-21-17-25-30(32(37)34(31(25)36)18-24-9-6-14-39-24)26-19-38-28(29(21)26)12-11-22(27-10-3-4-13-33-27)15-20-7-5-8-23(35)16-20/h3-10,13-16,25-26,28,30,35H,2,11-12,17-19H2,1H3/b22-15-/t25-,26+,28-,30-/m1/s1
InChIKeyBDRJVPGVHJPFHF-BZYZRONJSA-N
XLogP6.10
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 56.10
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-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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 23918552) is (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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/c3cccc(O)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-(3-hydroxyphenyl)-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 BDRJVPGVHJPFHF-BZYZRONJSA-N. The full InChI is InChI=1S/C32H32N2O4S/c1-2-21-17-25-30(32(37)34(31(25)36)18-24-9-6-14-39-24)26-19-38-28(29(21)26)12-11-22(27-10-3-4-13-33-27)15-20-7-5-8-23(35)16-20/h3-10,13-16,25-26,28,30,35H,2,11-12,17-19H2,1H3/b22-15-/t25-,26+,28-,30-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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 540.69 g/mol, XLogP of 6.10, 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-(3-hydroxyphenyl)-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 23918552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).