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

C22H44O3Si2 — CID 58906136

IUPACcis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one
SMILESCCC/C=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/b18-14-/t19-,20+/m1/s1
InChIKeyAAAVHASNHNYZTN-NUYDTXCCSA-N
MW412.76 g/mol
LogP6.86
Rot. Bonds6

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

cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one (PubChem CID 58906136) has the molecular formula C22H44O3Si2 and a molecular weight of 412.76 g/mol. Its IUPAC name is cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one
PubChem CID58906136
Molecular FormulaC22H44O3Si2
Molecular Weight412.76 g/mol
Exact Mass412.28
IUPAC Namecis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one
SMILESCCC/C=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/b18-14-/t19-,20+/m1/s1
InChIKeyAAAVHASNHNYZTN-NUYDTXCCSA-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 cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one?
The IUPAC name of cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one (CID 58906136) is cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one.
What is the SMILES notation for cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one?
The canonical SMILES for cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one is CCC/C=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 cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one?
The InChIKey is AAAVHASNHNYZTN-NUYDTXCCSA-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/b18-14-/t19-,20+/m1/s1.
What are the key properties of cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one?
cis-(3R,5S)-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 cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-butylidenecyclohexan-1-one is sourced from PubChem (CID 58906136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).