(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-one

C18H35IO3Si2 — CID 138968444

About (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-one

(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-one (PubChem CID 138968444) has the molecular formula C18H35IO3Si2 and a molecular weight of 482.55 g/mol. Its IUPAC name is (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-one
• PubChem CID: 138968444
• Molecular Formula: C18H35IO3Si2
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.12
• IUPAC Name: (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C(I)=C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C18H35IO3Si2/c1-17(2,3)23(7,8)21-15-11-13(19)14(20)12-16(15)22-24(9,10)18(4,5)6/h11,15-16H,12H2,1-10H3/t15-,16+/m1/s1
• InChIKey: XBKTYZYCWMPEKQ-CVEARBPZSA-N
• XLogP: 6.06
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-one?

The IUPAC name of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-one (CID 138968444) is (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-one.

What is the SMILES notation for (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-one?

The canonical SMILES for (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C(I)=C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-one?

The InChIKey is XBKTYZYCWMPEKQ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H35IO3Si2/c1-17(2,3)23(7,8)21-15-11-13(19)14(20)12-16(15)22-24(9,10)18(4,5)6/h11,15-16H,12H2,1-10H3/t15-,16+/m1/s1.

What are the key properties of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-one?

(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-one has a molecular weight of 482.55 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-one is sourced from PubChem (CID 138968444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).