acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate

C23H46O6Si2 — CID 159587713

About acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate

acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate (PubChem CID 159587713) has the molecular formula C23H46O6Si2 and a molecular weight of 474.79 g/mol. Its IUPAC name is acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate.

Molecular Properties

• Compound Name: acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate
• PubChem CID: 159587713
• Molecular Formula: C23H46O6Si2
• Molecular Weight: 474.79 g/mol
• Exact Mass: 474.28
• IUPAC Name: acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate
• SMILES: CC(=O)O.CC(=O)OCC1=CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H42O4Si2.C2H4O2/c1-16(22)23-15-17-12-13-18(24-26(8,9)20(2,3)4)14-19(17)25-27(10,11)21(5,6)7;1-2(3)4/h12,18-19H,13-15H2,1-11H3;1H3,(H,3,4)/t18-,19+;/m1./s1
• InChIKey: MJVKUXVIZJAENN-VOMIJIAVSA-N
• XLogP: 6.14
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.79
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate?

The IUPAC name of acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate (CID 159587713) is acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate.

What is the SMILES notation for acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate?

The canonical SMILES for acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate is CC(=O)O.CC(=O)OCC1=CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate?

The InChIKey is MJVKUXVIZJAENN-VOMIJIAVSA-N. The full InChI is InChI=1S/C21H42O4Si2.C2H4O2/c1-16(22)23-15-17-12-13-18(24-26(8,9)20(2,3)4)14-19(17)25-27(10,11)21(5,6)7;1-2(3)4/h12,18-19H,13-15H2,1-11H3;1H3,(H,3,4)/t18-,19+;/m1./s1.

What are the key properties of acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate?

acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate has a molecular weight of 474.79 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 159587713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).