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

C21H42O4Si2 — CID 57016053

IUPAC[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si2/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/h12,18-19H,13-15H2,1-11H3/t18-,19+/m1/s1
InChIKeyYPWOSZZWYWSMSP-MOPGFXCFSA-N
MW414.74 g/mol
LogP6.05
Rot. Bonds6

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

[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate (PubChem CID 57016053) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is [(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate
PubChem CID57016053
Molecular FormulaC21H42O4Si2
Molecular Weight414.74 g/mol
Exact Mass414.26
IUPAC Name[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si2/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/h12,18-19H,13-15H2,1-11H3/t18-,19+/m1/s1
InChIKeyYPWOSZZWYWSMSP-MOPGFXCFSA-N
XLogP6.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.74
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate?
The IUPAC name of [(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate (CID 57016053) is [(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate is 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 [(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate?
The InChIKey is YPWOSZZWYWSMSP-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H42O4Si2/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/h12,18-19H,13-15H2,1-11H3/t18-,19+/m1/s1.
What are the key properties of [(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate?
[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate has a molecular weight of 414.74 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 57016053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).