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

C19H40O4Si2 — CID 177392084

IUPACtrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexan-1-one
SMILESCOC1[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/C19H40O4Si2/c1-18(2,3)24(8,9)22-15-12-14(20)13-16(17(15)21-7)23-25(10,11)19(4,5)6/h15-17H,12-13H2,1-11H3/t15-,16-/m1/s1
InChIKeyVIJJKPIDQKKISD-HZPDHXFCSA-N
MW388.70 g/mol
LogP5.15
Rot. Bonds5

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

trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexan-1-one (PubChem CID 177392084) has the molecular formula C19H40O4Si2 and a molecular weight of 388.70 g/mol. Its IUPAC name is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexan-1-one
PubChem CID177392084
Molecular FormulaC19H40O4Si2
Molecular Weight388.70 g/mol
Exact Mass388.25
IUPAC Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexan-1-one
SMILESCOC1[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/C19H40O4Si2/c1-18(2,3)24(8,9)22-15-12-14(20)13-16(17(15)21-7)23-25(10,11)19(4,5)6/h15-17H,12-13H2,1-11H3/t15-,16-/m1/s1
InChIKeyVIJJKPIDQKKISD-HZPDHXFCSA-N
XLogP5.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-one
CID 10003725
Cyclohexanone, 3,5-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4-hydroxy-, (3R, 5R)
CID 11222586
(1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one
CID 14331785
2,3,4,5,6-Pentakis[(trimethylsilyl)oxy]cyclohexanone
CID 553793
(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one
CID 10894041
trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,4-dione
CID 11003244
(3S,5S)-3,5-Bis((tert-butyldimethylsilyl)oxy)cyclohexan-1-one
CID 11068324
3,5-Bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-one
CID 11190060
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexan-1-one
CID 15344855
(3S,5S)-3,5-bis(tert-butyldimethylsilyloxy)cyclohexanone
CID 23367341
cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexan-1-one
CID 57599550
(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-one
CID 58673011

Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexan-1-one (CID 177392084) is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexan-1-one is COC1[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-methoxycyclohexan-1-one?
The InChIKey is VIJJKPIDQKKISD-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H40O4Si2/c1-18(2,3)24(8,9)22-15-12-14(20)13-16(17(15)21-7)23-25(10,11)19(4,5)6/h15-17H,12-13H2,1-11H3/t15-,16-/m1/s1.
What are the key properties of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexan-1-one?
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexan-1-one has a molecular weight of 388.70 g/mol, XLogP of 5.15, 5 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-methoxycyclohexan-1-one is sourced from PubChem (CID 177392084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).