1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tri(propan-2-yl)silyloxybutan-2-one

C25H56O4Si3 — CID 102264915

IUPAC1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tri(propan-2-yl)silyloxybutan-2-one
SMILESCC(C)[Si](OC(CO[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H56O4Si3/c1-19(2)32(20(3)4,21(5)6)29-23(18-28-31(15,16)25(10,11)12)22(26)17-27-30(13,14)24(7,8)9/h19-21,23H,17-18H2,1-16H3
InChIKeyMXAAOFNCYXBEIC-UHFFFAOYSA-N
MW504.98 g/mol
LogP8.16
Rot. Bonds12

About 1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tri(propan-2-yl)silyloxybutan-2-one

1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tri(propan-2-yl)silyloxybutan-2-one (PubChem CID 102264915) has the molecular formula C25H56O4Si3 and a molecular weight of 504.98 g/mol. Its IUPAC name is 1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tri(propan-2-yl)silyloxybutan-2-one.

Molecular Properties

Compound Name1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tri(propan-2-yl)silyloxybutan-2-one
PubChem CID102264915
Molecular FormulaC25H56O4Si3
Molecular Weight504.98 g/mol
Exact Mass504.35
IUPAC Name1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tri(propan-2-yl)silyloxybutan-2-one
SMILESCC(C)[Si](OC(CO[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H56O4Si3/c1-19(2)32(20(3)4,21(5)6)29-23(18-28-31(15,16)25(10,11)12)22(26)17-27-30(13,14)24(7,8)9/h19-21,23H,17-18H2,1-16H3
InChIKeyMXAAOFNCYXBEIC-UHFFFAOYSA-N
XLogP8.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.98
LogP ≤ 58.16
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

Bis[tert-butyl(dimethyl)silyl] 2-([tert-butyl(dimethyl)silyl]oxy)succinate
CID 528581
Butanedioic acid, 2,3-bis[(tert-butyldimethylsilyl)oxy]-, bis(tert-butyldimethylsilyl) ester
CID 528598
D-Xylulose, ketol, TMS
CID 22212084
D(-)-Erythrose, ketol, TMS
CID 91750475
(3R,4S)-1,3,4,5-tetrakis(trimethylsilyloxy)pentan-2-one
CID 91753982
Glycerate, TBDMS
CID 615637
Tetrakis(trimethylsilyl)-erthyro-pentulose
CID 627875
1-[Tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-trimethylsilyloxypentan-3-one
CID 14561919
3,4-Di(t-butyldimethylsilyloxy)pentan-2-one
CID 14281427
1,4-Bis[[tert-butyl(dimethyl)silyl]oxy]butane-2,3-dione
CID 10712635
1,4-Bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-one
CID 11336529
(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexane-2,5-dione
CID 15098271

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tri(propan-2-yl)silyloxybutan-2-one?
The IUPAC name of 1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tri(propan-2-yl)silyloxybutan-2-one (CID 102264915) is 1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tri(propan-2-yl)silyloxybutan-2-one.
What is the SMILES notation for 1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tri(propan-2-yl)silyloxybutan-2-one?
The canonical SMILES for 1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tri(propan-2-yl)silyloxybutan-2-one is CC(C)[Si](OC(CO[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of 1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tri(propan-2-yl)silyloxybutan-2-one?
The InChIKey is MXAAOFNCYXBEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H56O4Si3/c1-19(2)32(20(3)4,21(5)6)29-23(18-28-31(15,16)25(10,11)12)22(26)17-27-30(13,14)24(7,8)9/h19-21,23H,17-18H2,1-16H3.
What are the key properties of 1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tri(propan-2-yl)silyloxybutan-2-one?
1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tri(propan-2-yl)silyloxybutan-2-one has a molecular weight of 504.98 g/mol, XLogP of 8.16, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-tri(propan-2-yl)silyloxybutan-2-one is sourced from PubChem (CID 102264915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).