(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C42H51NO5Si — CID 23946600

About (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23946600) has the molecular formula C42H51NO5Si and a molecular weight of 677.96 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23946600
• Molecular Formula: C42H51NO5Si
• Molecular Weight: 677.96 g/mol
• Exact Mass: 677.35
• IUPAC Name: (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@H]1OC[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)N(C)C(=O)[C@H]12
• InChI: InChI=1S/C42H51NO5Si/c1-8-29(23-30-21-27(2)39(44)28(3)22-30)19-20-36-37-31(24-34-38(35(37)26-47-36)41(46)43(7)40(34)45)25-48-49(42(4,5)6,32-15-11-9-12-16-32)33-17-13-10-14-18-33/h9-18,21-23,34-36,38,44H,8,19-20,24-26H2,1-7H3/b29-23+/t34-,35+,36-,38-/m1/s1
• InChIKey: PEUZCGQPRBRKBL-JUVBTIJISA-N
• XLogP: 7.11
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.96
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23946600) is (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-methyl-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-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@H]1OC[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)N(C)C(=O)[C@H]12.

What is the InChIKey of (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is PEUZCGQPRBRKBL-JUVBTIJISA-N. The full InChI is InChI=1S/C42H51NO5Si/c1-8-29(23-30-21-27(2)39(44)28(3)22-30)19-20-36-37-31(24-34-38(35(37)26-47-36)41(46)43(7)40(34)45)25-48-49(42(4,5)6,32-15-11-9-12-16-32)33-17-13-10-14-18-33/h9-18,21-23,34-36,38,44H,8,19-20,24-26H2,1-7H3/b29-23+/t34-,35+,36-,38-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 677.96 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23946600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).