ethyl (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]acetate

C27H51FO4Si2 — CID 10481610

About ethyl (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]acetate

ethyl (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]acetate (PubChem CID 10481610) has the molecular formula C27H51FO4Si2 and a molecular weight of 514.87 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]acetate
• PubChem CID: 10481610
• Molecular Formula: C27H51FO4Si2
• Molecular Weight: 514.87 g/mol
• Exact Mass: 514.33
• IUPAC Name: ethyl (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]acetate
• SMILES: C=C1/C(=C\C(=O)OCC)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/C27H51FO4Si2/c1-13-30-24(29)19-21-18-23(31-33(9,10)26(3,4)5)22(16-14-15-17-28)25(20(21)2)32-34(11,12)27(6,7)8/h19,22-23,25H,2,13-18H2,1,3-12H3/b21-19-/t22-,23+,25+/m0/s1
• InChIKey: HTLJEJGELXAFCW-HOWMLNFFSA-N
• XLogP: 7.97
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.87
LogP ≤ 5	7.97
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]acetate?

The IUPAC name of ethyl (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]acetate (CID 10481610) is ethyl (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]acetate.

What is the SMILES notation for ethyl (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]acetate?

The canonical SMILES for ethyl (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]acetate is C=C1/C(=C\C(=O)OCC)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 ethyl (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]acetate?

The InChIKey is HTLJEJGELXAFCW-HOWMLNFFSA-N. The full InChI is InChI=1S/C27H51FO4Si2/c1-13-30-24(29)19-21-18-23(31-33(9,10)26(3,4)5)22(16-14-15-17-28)25(20(21)2)32-34(11,12)27(6,7)8/h19,22-23,25H,2,13-18H2,1,3-12H3/b21-19-/t22-,23+,25+/m0/s1.

What are the key properties of ethyl (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]acetate?

ethyl (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]acetate has a molecular weight of 514.87 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(4-fluorobutyl)-2-methylidenecyclohexylidene]acetate is sourced from PubChem (CID 10481610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).