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

C22H44O3Si2 — CID 67747483

IUPACtrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one
SMILESCCCC=C1[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/C22H44O3Si2/c1-12-13-14-18-19(24-26(8,9)21(2,3)4)15-17(23)16-20(18)25-27(10,11)22(5,6)7/h14,19-20H,12-13,15-16H2,1-11H3/t19-,20-/m1/s1
InChIKeyAAAVHASNHNYZTN-WOJBJXKFSA-N
MW412.76 g/mol
LogP6.86
Rot. Bonds6

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

trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one (PubChem CID 67747483) has the molecular formula C22H44O3Si2 and a molecular weight of 412.76 g/mol. Its IUPAC name is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one
PubChem CID67747483
Molecular FormulaC22H44O3Si2
Molecular Weight412.76 g/mol
Exact Mass412.28
IUPAC Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one
SMILESCCCC=C1[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/C22H44O3Si2/c1-12-13-14-18-19(24-26(8,9)21(2,3)4)15-17(23)16-20(18)25-27(10,11)22(5,6)7/h14,19-20H,12-13,15-16H2,1-11H3/t19-,20-/m1/s1
InChIKeyAAAVHASNHNYZTN-WOJBJXKFSA-N
XLogP6.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.76
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one (CID 67747483) is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one is CCCC=C1[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-butylidenecyclohexan-1-one?
The InChIKey is AAAVHASNHNYZTN-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H44O3Si2/c1-12-13-14-18-19(24-26(8,9)21(2,3)4)15-17(23)16-20(18)25-27(10,11)22(5,6)7/h14,19-20H,12-13,15-16H2,1-11H3/t19-,20-/m1/s1.
What are the key properties of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one?
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one has a molecular weight of 412.76 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one is sourced from PubChem (CID 67747483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).