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

C45H46N2O5 — CID 23890532

IUPAC(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESO=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)cc4)c4ccccc4)OC[C@@H]32)C(=O)N1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C45H46N2O5/c48-37-19-16-31(17-20-37)26-34(33-12-6-2-7-13-33)18-21-41-42-35(29-51-38-14-8-3-9-15-38)27-39-43(40(42)30-52-41)45(50)47(44(39)49)36-22-24-46(25-23-36)28-32-10-4-1-5-11-32/h1-17,19-20,26,36,39-41,43,48H,18,21-25,27-30H2/b34-26-/t39-,40+,41-,43-/m1/s1
InChIKeyCLDMUQWSSSSZOO-QXSMAPSGSA-N
MW694.87 g/mol
LogP7.77
Rot. Bonds11

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

(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23890532) has the molecular formula C45H46N2O5 and a molecular weight of 694.87 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23890532
Molecular FormulaC45H46N2O5
Molecular Weight694.87 g/mol
Exact Mass694.34
IUPAC Name(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESO=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)cc4)c4ccccc4)OC[C@@H]32)C(=O)N1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C45H46N2O5/c48-37-19-16-31(17-20-37)26-34(33-12-6-2-7-13-33)18-21-41-42-35(29-51-38-14-8-3-9-15-38)27-39-43(40(42)30-52-41)45(50)47(44(39)49)36-22-24-46(25-23-36)28-32-10-4-1-5-11-32/h1-17,19-20,26,36,39-41,43,48H,18,21-25,27-30H2/b34-26-/t39-,40+,41-,43-/m1/s1
InChIKeyCLDMUQWSSSSZOO-QXSMAPSGSA-N
XLogP7.77
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 57.77
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Related Compounds

(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747420
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-ethyl-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135671064
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862720
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-(hydroxymethyl)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834374
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805741
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(phenoxymethyl)-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135707611
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834595
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834501
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135775606
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23917969
(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974690
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834378

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23890532) is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is O=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)cc4)c4ccccc4)OC[C@@H]32)C(=O)N1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is CLDMUQWSSSSZOO-QXSMAPSGSA-N. The full InChI is InChI=1S/C45H46N2O5/c48-37-19-16-31(17-20-37)26-34(33-12-6-2-7-13-33)18-21-41-42-35(29-51-38-14-8-3-9-15-38)27-39-43(40(42)30-52-41)45(50)47(44(39)49)36-22-24-46(25-23-36)28-32-10-4-1-5-11-32/h1-17,19-20,26,36,39-41,43,48H,18,21-25,27-30H2/b34-26-/t39-,40+,41-,43-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 694.87 g/mol, XLogP of 7.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23890532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).