trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one

C22H48O4Si3 — CID 69221980

IUPACtrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one
SMILESCC1(O[Si](C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H48O4Si3/c1-20(2,3)28(11,12)24-18-15-17(23)16-19(22(18,7)26-27(8,9)10)25-29(13,14)21(4,5)6/h18-19H,15-16H2,1-14H3/t18-,19-/m1/s1
InChIKeyVXXUJBTVZCCIBN-RTBURBONSA-N
MW460.88 g/mol
LogP6.74
Rot. Bonds6

About trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one

trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one (PubChem CID 69221980) has the molecular formula C22H48O4Si3 and a molecular weight of 460.88 g/mol. Its IUPAC name is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one
PubChem CID69221980
Molecular FormulaC22H48O4Si3
Molecular Weight460.88 g/mol
Exact Mass460.29
IUPAC Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one
SMILESCC1(O[Si](C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H48O4Si3/c1-20(2,3)28(11,12)24-18-15-17(23)16-19(22(18,7)26-27(8,9)10)25-29(13,14)21(4,5)6/h18-19H,15-16H2,1-14H3/t18-,19-/m1/s1
InChIKeyVXXUJBTVZCCIBN-RTBURBONSA-N
XLogP6.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.88
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one (CID 69221980) is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one is CC1(O[Si](C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one?
The InChIKey is VXXUJBTVZCCIBN-RTBURBONSA-N. The full InChI is InChI=1S/C22H48O4Si3/c1-20(2,3)28(11,12)24-18-15-17(23)16-19(22(18,7)26-27(8,9)10)25-29(13,14)21(4,5)6/h18-19H,15-16H2,1-14H3/t18-,19-/m1/s1.
What are the key properties of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one?
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one has a molecular weight of 460.88 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one is sourced from PubChem (CID 69221980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).