(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one

C22H46O4Si3 — CID 11973980

About (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one

(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one (PubChem CID 11973980) has the molecular formula C22H46O4Si3 and a molecular weight of 458.86 g/mol. Its IUPAC name is (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one
• PubChem CID: 11973980
• Molecular Formula: C22H46O4Si3
• Molecular Weight: 458.86 g/mol
• Exact Mass: 458.27
• IUPAC Name: (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@@](C)(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H46O4Si3/c1-20(2,3)28(11,12)24-17-15-16-18(23)22(7,26-27(8,9)10)19(17)25-29(13,14)21(4,5)6/h15-17,19H,1-14H3/t17-,19-,22+/m0/s1
• InChIKey: UBPYDUPEEBFRCH-LQBOVUBWSA-N
• XLogP: 6.52
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.86
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one?

The IUPAC name of (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one (CID 11973980) is (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one.

What is the SMILES notation for (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one?

The canonical SMILES for (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@@](C)(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one?

The InChIKey is UBPYDUPEEBFRCH-LQBOVUBWSA-N. The full InChI is InChI=1S/C22H46O4Si3/c1-20(2,3)28(11,12)24-17-15-16-18(23)22(7,26-27(8,9)10)19(17)25-29(13,14)21(4,5)6/h15-17,19H,1-14H3/t17-,19-,22+/m0/s1.

What are the key properties of (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one?

(4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one has a molecular weight of 458.86 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-6-trimethylsilyloxycyclohex-2-en-1-one is sourced from PubChem (CID 11973980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).