[(4S,5S)-4,6-dimethyl-5-triethylsilyloxyheptyl] 2,4,6-tri(propan-2-yl)benzoate

C31H56O3Si — CID 165416680

IUPAC[(4S,5S)-4,6-dimethyl-5-triethylsilyloxyheptyl] 2,4,6-tri(propan-2-yl)benzoate
SMILESCC[Si](CC)(CC)O[C@@H](C(C)C)[C@@H](C)CCCOC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C31H56O3Si/c1-13-35(14-2,15-3)34-30(24(10)11)25(12)17-16-18-33-31(32)29-27(22(6)7)19-26(21(4)5)20-28(29)23(8)9/h19-25,30H,13-18H2,1-12H3/t25-,30-/m0/s1
InChIKeyUKPHKGOVMRTFEW-QCDSWUKFSA-N
MW504.87 g/mol
LogP9.68
Rot. Bonds15

About [(4S,5S)-4,6-dimethyl-5-triethylsilyloxyheptyl] 2,4,6-tri(propan-2-yl)benzoate

[(4S,5S)-4,6-dimethyl-5-triethylsilyloxyheptyl] 2,4,6-tri(propan-2-yl)benzoate (PubChem CID 165416680) has the molecular formula C31H56O3Si and a molecular weight of 504.87 g/mol. Its IUPAC name is [(4S,5S)-4,6-dimethyl-5-triethylsilyloxyheptyl] 2,4,6-tri(propan-2-yl)benzoate.

Molecular Properties

Compound Name[(4S,5S)-4,6-dimethyl-5-triethylsilyloxyheptyl] 2,4,6-tri(propan-2-yl)benzoate
PubChem CID165416680
Molecular FormulaC31H56O3Si
Molecular Weight504.87 g/mol
Exact Mass504.40
IUPAC Name[(4S,5S)-4,6-dimethyl-5-triethylsilyloxyheptyl] 2,4,6-tri(propan-2-yl)benzoate
SMILESCC[Si](CC)(CC)O[C@@H](C(C)C)[C@@H](C)CCCOC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C31H56O3Si/c1-13-35(14-2,15-3)34-30(24(10)11)25(12)17-16-18-33-31(32)29-27(22(6)7)19-26(21(4)5)20-28(29)23(8)9/h19-25,30H,13-18H2,1-12H3/t25-,30-/m0/s1
InChIKeyUKPHKGOVMRTFEW-QCDSWUKFSA-N
XLogP9.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.87
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4,6-dimethyl-5-triethylsilyloxyheptyl] 2,4,6-tri(propan-2-yl)benzoate?
The IUPAC name of [(4S,5S)-4,6-dimethyl-5-triethylsilyloxyheptyl] 2,4,6-tri(propan-2-yl)benzoate (CID 165416680) is [(4S,5S)-4,6-dimethyl-5-triethylsilyloxyheptyl] 2,4,6-tri(propan-2-yl)benzoate.
What is the SMILES notation for [(4S,5S)-4,6-dimethyl-5-triethylsilyloxyheptyl] 2,4,6-tri(propan-2-yl)benzoate?
The canonical SMILES for [(4S,5S)-4,6-dimethyl-5-triethylsilyloxyheptyl] 2,4,6-tri(propan-2-yl)benzoate is CC[Si](CC)(CC)O[C@@H](C(C)C)[C@@H](C)CCCOC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of [(4S,5S)-4,6-dimethyl-5-triethylsilyloxyheptyl] 2,4,6-tri(propan-2-yl)benzoate?
The InChIKey is UKPHKGOVMRTFEW-QCDSWUKFSA-N. The full InChI is InChI=1S/C31H56O3Si/c1-13-35(14-2,15-3)34-30(24(10)11)25(12)17-16-18-33-31(32)29-27(22(6)7)19-26(21(4)5)20-28(29)23(8)9/h19-25,30H,13-18H2,1-12H3/t25-,30-/m0/s1.
What are the key properties of [(4S,5S)-4,6-dimethyl-5-triethylsilyloxyheptyl] 2,4,6-tri(propan-2-yl)benzoate?
[(4S,5S)-4,6-dimethyl-5-triethylsilyloxyheptyl] 2,4,6-tri(propan-2-yl)benzoate has a molecular weight of 504.87 g/mol, XLogP of 9.68, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4,6-dimethyl-5-triethylsilyloxyheptyl] 2,4,6-tri(propan-2-yl)benzoate is sourced from PubChem (CID 165416680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).