(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C35H34N2O6 — CID 23890587

IUPAC(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC(C)C1=C2[C@@H](CC/C(=C/c3ccccc3O)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H34N2O6/c1-21(2)27-19-28-33(35(40)36(34(28)39)25-12-8-13-26(18-25)37(41)42)29-20-43-31(32(27)29)16-15-23(22-9-4-3-5-10-22)17-24-11-6-7-14-30(24)38/h3-14,17-18,21,28-29,31,33,38H,15-16,19-20H2,1-2H3/b23-17-/t28-,29+,31-,33-/m1/s1
InChIKeyBSXPNDRXKASWMO-APRBTKNJSA-N
MW578.67 g/mol
LogP6.80
Rot. Bonds8

About (3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23890587) has the molecular formula C35H34N2O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23890587
Molecular FormulaC35H34N2O6
Molecular Weight578.67 g/mol
Exact Mass578.24
IUPAC Name(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC(C)C1=C2[C@@H](CC/C(=C/c3ccccc3O)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H34N2O6/c1-21(2)27-19-28-33(35(40)36(34(28)39)25-12-8-13-26(18-25)37(41)42)29-20-43-31(32(27)29)16-15-23(22-9-4-3-5-10-22)17-24-11-6-7-14-30(24)38/h3-14,17-18,21,28-29,31,33,38H,15-16,19-20H2,1-2H3/b23-17-/t28-,29+,31-,33-/m1/s1
InChIKeyBSXPNDRXKASWMO-APRBTKNJSA-N
XLogP6.80
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23890587) is (3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC(C)C1=C2[C@@H](CC/C(=C/c3ccccc3O)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1.
What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is BSXPNDRXKASWMO-APRBTKNJSA-N. The full InChI is InChI=1S/C35H34N2O6/c1-21(2)27-19-28-33(35(40)36(34(28)39)25-12-8-13-26(18-25)37(41)42)29-20-43-31(32(27)29)16-15-23(22-9-4-3-5-10-22)17-24-11-6-7-14-30(24)38/h3-14,17-18,21,28-29,31,33,38H,15-16,19-20H2,1-2H3/b23-17-/t28-,29+,31-,33-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 578.67 g/mol, XLogP of 6.80, 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)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(3-nitrophenyl)-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23890587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).