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

C21H44O3Si2 — CID 134887200

IUPACtrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-propylcyclohexan-1-one
SMILESCCCC1[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/C21H44O3Si2/c1-12-13-17-18(23-25(8,9)20(2,3)4)14-16(22)15-19(17)24-26(10,11)21(5,6)7/h17-19H,12-15H2,1-11H3/t18-,19-/m1/s1
InChIKeyPIPTVOQPBWWOEK-RTBURBONSA-N
MW400.75 g/mol
LogP6.55
Rot. Bonds6

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

trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-propylcyclohexan-1-one (PubChem CID 134887200) has the molecular formula C21H44O3Si2 and a molecular weight of 400.75 g/mol. Its IUPAC name is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-propylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-propylcyclohexan-1-one
PubChem CID134887200
Molecular FormulaC21H44O3Si2
Molecular Weight400.75 g/mol
Exact Mass400.28
IUPAC Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-propylcyclohexan-1-one
SMILESCCCC1[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/C21H44O3Si2/c1-12-13-17-18(23-25(8,9)20(2,3)4)14-16(22)15-19(17)24-26(10,11)21(5,6)7/h17-19H,12-15H2,1-11H3/t18-,19-/m1/s1
InChIKeyPIPTVOQPBWWOEK-RTBURBONSA-N
XLogP6.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.75
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one
CID 10947879
cis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one
CID 10955752
cis-(2R,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 11065998
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylcyclohexan-1-one
CID 11177002
(4R,5R,6R,7R)-4,6-dimethyl-7-triethylsilyloxy-5-trimethylsilyloxyoctan-3-one
CID 134954182
(4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one
CID 138975699
(2R)-2-[(1R,3S)-4,4-dimethyl-1,3-bis[tris(trimethylsilyl)silyloxy]pentyl]cyclohexan-1-one
CID 139117668
6-Ethyl-3-octanone, 5-(t-butyldimethylsilyloxy)-7-triethylsilyloxy-
CID 554767
(3S,5S)-3,5-Bis((tert-butyldimethylsilyl)oxy)cyclohexan-1-one
CID 11068324
(3S,5S)-3,5-bis(tert-butyldimethylsilyloxy)cyclohexanone
CID 23367341
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexan-1-one
CID 58672957
cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one
CID 58673049

Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-propylcyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-propylcyclohexan-1-one (CID 134887200) is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-propylcyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-propylcyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-propylcyclohexan-1-one is CCCC1[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-propylcyclohexan-1-one?
The InChIKey is PIPTVOQPBWWOEK-RTBURBONSA-N. The full InChI is InChI=1S/C21H44O3Si2/c1-12-13-17-18(23-25(8,9)20(2,3)4)14-16(22)15-19(17)24-26(10,11)21(5,6)7/h17-19H,12-15H2,1-11H3/t18-,19-/m1/s1.
What are the key properties of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-propylcyclohexan-1-one?
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-propylcyclohexan-1-one has a molecular weight of 400.75 g/mol, XLogP of 6.55, 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-propylcyclohexan-1-one is sourced from PubChem (CID 134887200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).