methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate

C23H38O5Si — CID 134946622

About methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate

methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate (PubChem CID 134946622) has the molecular formula C23H38O5Si and a molecular weight of 422.64 g/mol. Its IUPAC name is methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate
• PubChem CID: 134946622
• Molecular Formula: C23H38O5Si
• Molecular Weight: 422.64 g/mol
• Exact Mass: 422.25
• IUPAC Name: methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate
• SMILES: C=CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@](C(=O)CC/C=C/C)(C(=O)OC)C1OC
• InChI: InChI=1S/C23H38O5Si/c1-10-12-13-14-19(24)23(21(25)27-7)16-15-18(17(11-2)20(23)26-6)28-29(8,9)22(3,4)5/h10-12,20H,2,13-16H2,1,3-9H3/b12-10+/t20?,23-/m1/s1
• InChIKey: KLXGJYPDNBSIKE-HIXMKFKKSA-N
• XLogP: 5.34
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate?

The IUPAC name of methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate (CID 134946622) is methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate.

What is the SMILES notation for methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate?

The canonical SMILES for methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate is C=CC1=C(O[Si](C)(C)C(C)(C)C)CC[C@](C(=O)CC/C=C/C)(C(=O)OC)C1OC.

What is the InChIKey of methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate?

The InChIKey is KLXGJYPDNBSIKE-HIXMKFKKSA-N. The full InChI is InChI=1S/C23H38O5Si/c1-10-12-13-14-19(24)23(21(25)27-7)16-15-18(17(11-2)20(23)26-6)28-29(8,9)22(3,4)5/h10-12,20H,2,13-16H2,1,3-9H3/b12-10+/t20?,23-/m1/s1.

What are the key properties of methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate?

methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate has a molecular weight of 422.64 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-1-[(E)-hex-4-enoyl]-2-methoxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134946622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).