tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate

C19H33FO3Si — CID 11002792

About tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate

tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate (PubChem CID 11002792) has the molecular formula C19H33FO3Si and a molecular weight of 356.55 g/mol. Its IUPAC name is tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate.

Molecular Properties

• Compound Name: tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate
• PubChem CID: 11002792
• Molecular Formula: C19H33FO3Si
• Molecular Weight: 356.55 g/mol
• Exact Mass: 356.22
• IUPAC Name: tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate
• SMILES: C=C1/C(=C/C(=O)OC(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F
• InChI: InChI=1S/C19H33FO3Si/c1-13-14(11-17(21)22-18(2,3)4)10-15(12-16(13)20)23-24(8,9)19(5,6)7/h11,15-16H,1,10,12H2,2-9H3/b14-11+/t15-,16+/m1/s1
• InChIKey: URMDOLINSAMZBE-MEDRYPNSSA-N
• XLogP: 5.33
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.55
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate?

The IUPAC name of tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate (CID 11002792) is tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate.

What is the SMILES notation for tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate?

The canonical SMILES for tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate is C=C1/C(=C/C(=O)OC(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1F.

What is the InChIKey of tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate?

The InChIKey is URMDOLINSAMZBE-MEDRYPNSSA-N. The full InChI is InChI=1S/C19H33FO3Si/c1-13-14(11-17(21)22-18(2,3)4)10-15(12-16(13)20)23-24(8,9)19(5,6)7/h11,15-16H,1,10,12H2,2-9H3/b14-11+/t15-,16+/m1/s1.

What are the key properties of tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate?

tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate has a molecular weight of 356.55 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]acetate is sourced from PubChem (CID 11002792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).