trans-(2S,3S)-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutan-1-one

C31H54O3Si — CID 24808755

IUPACtrans-(2S,3S)-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutan-1-one
SMILESCC(C)c1cc(C(C)C)c([C@@H](C)O[C@H]2CC(=O)[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1
InChIInChI=1S/C31H54O3Si/c1-18(2)25-14-26(19(3)4)31(27(15-25)20(5)6)24(13)34-30-16-29(32)28(30)17-33-35(21(7)8,22(9)10)23(11)12/h14-15,18-24,28,30H,16-17H2,1-13H3/t24-,28-,30+/m1/s1
InChIKeyJUXKHEPSIVGFND-MLWJCNIFSA-N
MW502.86 g/mol
LogP9.28
Rot. Bonds12

About trans-(2S,3S)-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutan-1-one

trans-(2S,3S)-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutan-1-one (PubChem CID 24808755) has the molecular formula C31H54O3Si and a molecular weight of 502.86 g/mol. Its IUPAC name is trans-(2S,3S)-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutan-1-one
PubChem CID24808755
Molecular FormulaC31H54O3Si
Molecular Weight502.86 g/mol
Exact Mass502.38
IUPAC Nametrans-(2S,3S)-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutan-1-one
SMILESCC(C)c1cc(C(C)C)c([C@@H](C)O[C@H]2CC(=O)[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1
InChIInChI=1S/C31H54O3Si/c1-18(2)25-14-26(19(3)4)31(27(15-25)20(5)6)24(13)34-30-16-29(32)28(30)17-33-35(21(7)8,22(9)10)23(11)12/h14-15,18-24,28,30H,16-17H2,1-13H3/t24-,28-,30+/m1/s1
InChIKeyJUXKHEPSIVGFND-MLWJCNIFSA-N
XLogP9.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.86
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutan-1-one?
The IUPAC name of trans-(2S,3S)-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutan-1-one (CID 24808755) is trans-(2S,3S)-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutan-1-one.
What is the SMILES notation for trans-(2S,3S)-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutan-1-one?
The canonical SMILES for trans-(2S,3S)-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutan-1-one is CC(C)c1cc(C(C)C)c([C@@H](C)O[C@H]2CC(=O)[C@H]2CO[Si](C(C)C)(C(C)C)C(C)C)c(C(C)C)c1.
What is the InChIKey of trans-(2S,3S)-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutan-1-one?
The InChIKey is JUXKHEPSIVGFND-MLWJCNIFSA-N. The full InChI is InChI=1S/C31H54O3Si/c1-18(2)25-14-26(19(3)4)31(27(15-25)20(5)6)24(13)34-30-16-29(32)28(30)17-33-35(21(7)8,22(9)10)23(11)12/h14-15,18-24,28,30H,16-17H2,1-13H3/t24-,28-,30+/m1/s1.
What are the key properties of trans-(2S,3S)-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutan-1-one?
trans-(2S,3S)-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutan-1-one has a molecular weight of 502.86 g/mol, XLogP of 9.28, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutan-1-one is sourced from PubChem (CID 24808755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).