1-O-methyl 1-O'-prop-2-enyl (1S,4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohex-2-ene-1,1-dicarboxylate

C28H51FO6Si2 — CID 10257196

About 1-O-methyl 1-O'-prop-2-enyl (1S,4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohex-2-ene-1,1-dicarboxylate

1-O-methyl 1-O'-prop-2-enyl (1S,4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohex-2-ene-1,1-dicarboxylate (PubChem CID 10257196) has the molecular formula C28H51FO6Si2 and a molecular weight of 558.88 g/mol. Its IUPAC name is 1-O-methyl 1-O'-prop-2-enyl (1S,4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohex-2-ene-1,1-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-methyl 1-O'-prop-2-enyl (1S,4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohex-2-ene-1,1-dicarboxylate
• PubChem CID: 10257196
• Molecular Formula: C28H51FO6Si2
• Molecular Weight: 558.88 g/mol
• Exact Mass: 558.32
• IUPAC Name: 1-O-methyl 1-O'-prop-2-enyl (1S,4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohex-2-ene-1,1-dicarboxylate
• SMILES: C=CCOC(=O)[C@@]1(C(=O)OC)C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCF)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H51FO6Si2/c1-13-20-33-25(31)28(24(30)32-8)18-17-22(34-36(9,10)26(2,3)4)21(16-14-15-19-29)23(28)35-37(11,12)27(5,6)7/h13,17-18,21-23H,1,14-16,19-20H2,2-12H3/t21-,22+,23-,28-/m0/s1
• InChIKey: SLGRHQNVXFIUCK-KYALDGGBSA-N
• XLogP: 6.98
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.88
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-O-methyl 1-O'-prop-2-enyl (1S,4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohex-2-ene-1,1-dicarboxylate?

The IUPAC name of 1-O-methyl 1-O'-prop-2-enyl (1S,4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohex-2-ene-1,1-dicarboxylate (CID 10257196) is 1-O-methyl 1-O'-prop-2-enyl (1S,4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohex-2-ene-1,1-dicarboxylate.

What is the SMILES notation for 1-O-methyl 1-O'-prop-2-enyl (1S,4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohex-2-ene-1,1-dicarboxylate?

The canonical SMILES for 1-O-methyl 1-O'-prop-2-enyl (1S,4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohex-2-ene-1,1-dicarboxylate is C=CCOC(=O)[C@@]1(C(=O)OC)C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCF)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-O-methyl 1-O'-prop-2-enyl (1S,4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohex-2-ene-1,1-dicarboxylate?

The InChIKey is SLGRHQNVXFIUCK-KYALDGGBSA-N. The full InChI is InChI=1S/C28H51FO6Si2/c1-13-20-33-25(31)28(24(30)32-8)18-17-22(34-36(9,10)26(2,3)4)21(16-14-15-19-29)23(28)35-37(11,12)27(5,6)7/h13,17-18,21-23H,1,14-16,19-20H2,2-12H3/t21-,22+,23-,28-/m0/s1.

What are the key properties of 1-O-methyl 1-O'-prop-2-enyl (1S,4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohex-2-ene-1,1-dicarboxylate?

1-O-methyl 1-O'-prop-2-enyl (1S,4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohex-2-ene-1,1-dicarboxylate has a molecular weight of 558.88 g/mol, XLogP of 6.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 1-O'-prop-2-enyl (1S,4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohex-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 10257196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).