(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C56H63N3O5Si — CID 135744955

IUPAC(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCc1cc(/C=C(/CC[C@H]2OC[C@H]3C2=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)[C@H]23)c2ccccn2)cc(C)c1O
InChIInChI=1S/C56H63N3O5Si/c1-38-31-41(32-39(2)53(38)60)33-42(49-23-15-16-28-57-49)24-25-50-51-43(36-64-65(56(3,4)5,45-19-11-7-12-20-45)46-21-13-8-14-22-46)34-47-52(48(51)37-63-50)55(62)59(54(47)61)44-26-29-58(30-27-44)35-40-17-9-6-10-18-40/h6-23,28,31-33,44,47-48,50,52,60H,24-27,29-30,34-37H2,1-5H3/b42-33-/t47-,48+,50-,52-/m1/s1
InChIKeyBXOCTUZSLWYCIP-DREDMKAPSA-N
MW886.22 g/mol
LogP9.28
Rot. Bonds13

About (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 135744955) has the molecular formula C56H63N3O5Si and a molecular weight of 886.22 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-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)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID135744955
Molecular FormulaC56H63N3O5Si
Molecular Weight886.22 g/mol
Exact Mass885.45
IUPAC Name(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCc1cc(/C=C(/CC[C@H]2OC[C@H]3C2=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)[C@H]23)c2ccccn2)cc(C)c1O
InChIInChI=1S/C56H63N3O5Si/c1-38-31-41(32-39(2)53(38)60)33-42(49-23-15-16-28-57-49)24-25-50-51-43(36-64-65(56(3,4)5,45-19-11-7-12-20-45)46-21-13-8-14-22-46)34-47-52(48(51)37-63-50)55(62)59(54(47)61)44-26-29-58(30-27-44)35-40-17-9-6-10-18-40/h6-23,28,31-33,44,47-48,50,52,60H,24-27,29-30,34-37H2,1-5H3/b42-33-/t47-,48+,50-,52-/m1/s1
InChIKeyBXOCTUZSLWYCIP-DREDMKAPSA-N
XLogP9.28
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.22
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-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)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-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)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 135744955) is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-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)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-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)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is Cc1cc(/C=C(/CC[C@H]2OC[C@H]3C2=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)[C@H]23)c2ccccn2)cc(C)c1O.
What is the InChIKey of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is BXOCTUZSLWYCIP-DREDMKAPSA-N. The full InChI is InChI=1S/C56H63N3O5Si/c1-38-31-41(32-39(2)53(38)60)33-42(49-23-15-16-28-57-49)24-25-50-51-43(36-64-65(56(3,4)5,45-19-11-7-12-20-45)46-21-13-8-14-22-46)34-47-52(48(51)37-63-50)55(62)59(54(47)61)44-26-29-58(30-27-44)35-40-17-9-6-10-18-40/h6-23,28,31-33,44,47-48,50,52,60H,24-27,29-30,34-37H2,1-5H3/b42-33-/t47-,48+,50-,52-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 886.22 g/mol, XLogP of 9.28, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 135744955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).