(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one

C27H46O3Si2 — CID 11271463

IUPAC(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one
SMILESC[C@@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/C(O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C27H46O3Si2/c1-20-22(25(19-23(20)28)30-32(10,11)27(5,6)7)17-18-24(21-15-13-12-14-16-21)29-31(8,9)26(2,3)4/h12-18,20,22,24-25H,19H2,1-11H3/b18-17+/t20-,22-,24?,25-/m0/s1
InChIKeyDGNLAKRDYZPLHV-LMSUIMGQSA-N
MW474.83 g/mol
LogP7.92
Rot. Bonds7

About (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one

(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one (PubChem CID 11271463) has the molecular formula C27H46O3Si2 and a molecular weight of 474.83 g/mol. Its IUPAC name is (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one
PubChem CID11271463
Molecular FormulaC27H46O3Si2
Molecular Weight474.83 g/mol
Exact Mass474.30
IUPAC Name(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one
SMILESC[C@@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/C(O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C27H46O3Si2/c1-20-22(25(19-23(20)28)30-32(10,11)27(5,6)7)17-18-24(21-15-13-12-14-16-21)29-31(8,9)26(2,3)4/h12-18,20,22,24-25H,19H2,1-11H3/b18-17+/t20-,22-,24?,25-/m0/s1
InChIKeyDGNLAKRDYZPLHV-LMSUIMGQSA-N
XLogP7.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.83
LogP ≤ 57.92
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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Related Compounds

(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11149544
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
tert-butyl-dimethyl-[(1R,2E)-1-phenylpenta-2,4-dienoxy]silane
CID 100919695
tert-butyl-[(E,1S)-4-methoxy-1,4-diphenylbut-2-enoxy]-dimethylsilane
CID 101242327
(3E)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethylidene]oxolan-2-one
CID 102079562
4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(2-hydroxy-1-phenylselanylethyl)cyclopentan-1-one
CID 88724884
(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylcyclohexan-1-one
CID 101106032
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67108931
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 10781924
4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 70506808
[(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 67940219
methyl (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-phenylcyclopentane-1-carboxylate
CID 10521711

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one?
The IUPAC name of (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one (CID 11271463) is (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one.
What is the SMILES notation for (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one?
The canonical SMILES for (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one is C[C@@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1/C=C/C(O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one?
The InChIKey is DGNLAKRDYZPLHV-LMSUIMGQSA-N. The full InChI is InChI=1S/C27H46O3Si2/c1-20-22(25(19-23(20)28)30-32(10,11)27(5,6)7)17-18-24(21-15-13-12-14-16-21)29-31(8,9)26(2,3)4/h12-18,20,22,24-25H,19H2,1-11H3/b18-17+/t20-,22-,24?,25-/m0/s1.
What are the key properties of (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one?
(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one has a molecular weight of 474.83 g/mol, XLogP of 7.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one is sourced from PubChem (CID 11271463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).