[(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] 2,4,6-tri(propan-2-yl)benzoate

C28H48O3Si — CID 165416679

IUPAC[(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] 2,4,6-tri(propan-2-yl)benzoate
SMILESC=CC[C@H](CCOC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H48O3Si/c1-13-14-23(31-32(11,12)28(8,9)10)15-16-30-27(29)26-24(20(4)5)17-22(19(2)3)18-25(26)21(6)7/h13,17-21,23H,1,14-16H2,2-12H3/t23-/m1/s1
InChIKeyZFCAYHNRITWHIM-HSZRJFAPSA-N
MW460.78 g/mol
LogP8.57
Rot. Bonds11

About [(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] 2,4,6-tri(propan-2-yl)benzoate

[(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] 2,4,6-tri(propan-2-yl)benzoate (PubChem CID 165416679) has the molecular formula C28H48O3Si and a molecular weight of 460.78 g/mol. Its IUPAC name is [(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] 2,4,6-tri(propan-2-yl)benzoate.

Molecular Properties

Compound Name[(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] 2,4,6-tri(propan-2-yl)benzoate
PubChem CID165416679
Molecular FormulaC28H48O3Si
Molecular Weight460.78 g/mol
Exact Mass460.34
IUPAC Name[(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] 2,4,6-tri(propan-2-yl)benzoate
SMILESC=CC[C@H](CCOC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H48O3Si/c1-13-14-23(31-32(11,12)28(8,9)10)15-16-30-27(29)26-24(20(4)5)17-22(19(2)3)18-25(26)21(6)7/h13,17-21,23H,1,14-16H2,2-12H3/t23-/m1/s1
InChIKeyZFCAYHNRITWHIM-HSZRJFAPSA-N
XLogP8.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.78
LogP ≤ 58.57
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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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] 2,4,6-tri(propan-2-yl)benzoate?
The IUPAC name of [(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] 2,4,6-tri(propan-2-yl)benzoate (CID 165416679) is [(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] 2,4,6-tri(propan-2-yl)benzoate.
What is the SMILES notation for [(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] 2,4,6-tri(propan-2-yl)benzoate?
The canonical SMILES for [(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] 2,4,6-tri(propan-2-yl)benzoate is C=CC[C@H](CCOC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] 2,4,6-tri(propan-2-yl)benzoate?
The InChIKey is ZFCAYHNRITWHIM-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H48O3Si/c1-13-14-23(31-32(11,12)28(8,9)10)15-16-30-27(29)26-24(20(4)5)17-22(19(2)3)18-25(26)21(6)7/h13,17-21,23H,1,14-16H2,2-12H3/t23-/m1/s1.
What are the key properties of [(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] 2,4,6-tri(propan-2-yl)benzoate?
[(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] 2,4,6-tri(propan-2-yl)benzoate has a molecular weight of 460.78 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl] 2,4,6-tri(propan-2-yl)benzoate is sourced from PubChem (CID 165416679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).