benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate

C34H53NO5Si — CID 10940892

About benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate

benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate (PubChem CID 10940892) has the molecular formula C34H53NO5Si and a molecular weight of 583.89 g/mol. Its IUPAC name is benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
• PubChem CID: 10940892
• Molecular Formula: C34H53NO5Si
• Molecular Weight: 583.89 g/mol
• Exact Mass: 583.37
• IUPAC Name: benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
• SMILES: C=CC[C@@H]1[C@@H](CCCCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2[C@H](CCN2C(=O)OCc2ccccc2)[C@H]2CC(=O)O[C@@H]12
• InChI: InChI=1S/C34H53NO5Si/c1-8-14-29-27(17-12-13-20-39-41(23(2)3,24(4)5)25(6)7)32-28(30-21-31(36)40-33(29)30)18-19-35(32)34(37)38-22-26-15-10-9-11-16-26/h8-11,15-16,23-25,27-30,32-33H,1,12-14,17-22H2,2-7H3/t27-,28-,29-,30-,32-,33+/m1/s1
• InChIKey: JQFBDESLGVMISH-ZYVOKMQKSA-N
• XLogP: 8.13
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.89
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate?

The IUPAC name of benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate (CID 10940892) is benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate.

What is the SMILES notation for benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate?

The canonical SMILES for benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate is C=CC[C@@H]1[C@@H](CCCCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2[C@H](CCN2C(=O)OCc2ccccc2)[C@H]2CC(=O)O[C@@H]12.

What is the InChIKey of benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate?

The InChIKey is JQFBDESLGVMISH-ZYVOKMQKSA-N. The full InChI is InChI=1S/C34H53NO5Si/c1-8-14-29-27(17-12-13-20-39-41(23(2)3,24(4)5)25(6)7)32-28(30-21-31(36)40-33(29)30)18-19-35(32)34(37)38-22-26-15-10-9-11-16-26/h8-11,15-16,23-25,27-30,32-33H,1,12-14,17-22H2,2-7H3/t27-,28-,29-,30-,32-,33+/m1/s1.

What are the key properties of benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate?

benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate has a molecular weight of 583.89 g/mol, XLogP of 8.13, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate is sourced from PubChem (CID 10940892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).