methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate

C28H39NO5Si — CID 23244316

About methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate

methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate (PubChem CID 23244316) has the molecular formula C28H39NO5Si and a molecular weight of 497.71 g/mol. Its IUPAC name is methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate
• PubChem CID: 23244316
• Molecular Formula: C28H39NO5Si
• Molecular Weight: 497.71 g/mol
• Exact Mass: 497.26
• IUPAC Name: methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cc(OC)c2c3c1C[C@@H]1[C@H]4C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O2)[C@]34CCN1C
• InChI: InChI=1S/C28H39NO5Si/c1-27(2,3)35(7,8)34-21-11-10-19-20-16-18-17(9-12-23(30)32-6)15-22(31-5)25-24(18)28(19,26(21)33-25)13-14-29(20)4/h9-12,15,19-21,26H,13-14,16H2,1-8H3/b12-9+/t19-,20-,21+,26+,28+/m1/s1
• InChIKey: UHXXBBPECNAMKU-XJTNRYMBSA-N
• XLogP: 4.72
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.71
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate (CID 23244316) is methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate is COC(=O)/C=C/c1cc(OC)c2c3c1C[C@@H]1[C@H]4C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O2)[C@]34CCN1C.

What is the InChIKey of methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate?

The InChIKey is UHXXBBPECNAMKU-XJTNRYMBSA-N. The full InChI is InChI=1S/C28H39NO5Si/c1-27(2,3)35(7,8)34-21-11-10-19-20-16-18-17(9-12-23(30)32-6)15-22(31-5)25-24(18)28(19,26(21)33-25)13-14-29(20)4/h9-12,15,19-21,26H,13-14,16H2,1-8H3/b12-9+/t19-,20-,21+,26+,28+/m1/s1.

What are the key properties of methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate?

methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate has a molecular weight of 497.71 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate is sourced from PubChem (CID 23244316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).