methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate

C27H46O4Si — CID 11005078

About methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate

methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate (PubChem CID 11005078) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate
• PubChem CID: 11005078
• Molecular Formula: C27H46O4Si
• Molecular Weight: 462.75 g/mol
• Exact Mass: 462.32
• IUPAC Name: methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate
• SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C#CCOCC(=O)OC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H46O4Si/c1-8-9-10-12-23(31-32(6,7)27(2,3)4)16-17-25-22-15-14-21(19-22)24(25)13-11-18-30-20-26(28)29-5/h16-17,21-25H,8-10,12,14-15,18-20H2,1-7H3/b17-16+/t21-,22+,23-,24+,25-/m0/s1
• InChIKey: IKRNYGSXXCRNQZ-AKCRQTNLSA-N
• XLogP: 6.37
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.75
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate?

The IUPAC name of methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate (CID 11005078) is methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate.

What is the SMILES notation for methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate?

The canonical SMILES for methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate is CCCCC[C@@H](/C=C/[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C#CCOCC(=O)OC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate?

The InChIKey is IKRNYGSXXCRNQZ-AKCRQTNLSA-N. The full InChI is InChI=1S/C27H46O4Si/c1-8-9-10-12-23(31-32(6,7)27(2,3)4)16-17-25-22-15-14-21(19-22)24(25)13-11-18-30-20-26(28)29-5/h16-17,21-25H,8-10,12,14-15,18-20H2,1-7H3/b17-16+/t21-,22+,23-,24+,25-/m0/s1.

What are the key properties of methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate?

methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate has a molecular weight of 462.75 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate is sourced from PubChem (CID 11005078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).