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

C26H49FO4Si2 — CID 10323729

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

ethyl (2E)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]acetate (PubChem CID 10323729) has the molecular formula C26H49FO4Si2 and a molecular weight of 500.84 g/mol. Its IUPAC name is ethyl (2E)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]acetate
• PubChem CID: 10323729
• Molecular Formula: C26H49FO4Si2
• Molecular Weight: 500.84 g/mol
• Exact Mass: 500.32
• IUPAC Name: ethyl (2E)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]acetate
• SMILES: C=C1/C(=C/C(=O)OCC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCF)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H49FO4Si2/c1-13-29-23(28)18-20-17-22(30-32(9,10)25(3,4)5)21(15-14-16-27)24(19(20)2)31-33(11,12)26(6,7)8/h18,21-22,24H,2,13-17H2,1,3-12H3/b20-18+/t21-,22-,24+/m1/s1
• InChIKey: QGZAFSCLZWJHMP-DZYBSTILSA-N
• XLogP: 7.58
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.84
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 ethyl (2E)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]acetate?

The IUPAC name of ethyl (2E)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]acetate (CID 10323729) is ethyl (2E)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]acetate.

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

The canonical SMILES for ethyl (2E)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]acetate is C=C1/C(=C/C(=O)OCC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCF)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (2E)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]acetate?

The InChIKey is QGZAFSCLZWJHMP-DZYBSTILSA-N. The full InChI is InChI=1S/C26H49FO4Si2/c1-13-29-23(28)18-20-17-22(30-32(9,10)25(3,4)5)21(15-14-16-27)24(19(20)2)31-33(11,12)26(6,7)8/h18,21-22,24H,2,13-17H2,1,3-12H3/b20-18+/t21-,22-,24+/m1/s1.

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

ethyl (2E)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]acetate has a molecular weight of 500.84 g/mol, XLogP of 7.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexylidene]acetate is sourced from PubChem (CID 10323729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).