ethyl (4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoate

C17H36O3Si — CID 175678458

IUPACethyl (4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoate
SMILESCCOC(=O)CC[C@H](C)C[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H36O3Si/c1-9-19-16(18)11-10-14(2)12-15(3)13-20-21(7,8)17(4,5)6/h14-15H,9-13H2,1-8H3/t14-,15-/m0/s1
InChIKeyBZDSCWITYISFTQ-GJZGRUSLSA-N
MW316.56 g/mol
LogP5.01
Rot. Bonds9

About ethyl (4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoate

ethyl (4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoate (PubChem CID 175678458) has the molecular formula C17H36O3Si and a molecular weight of 316.56 g/mol. Its IUPAC name is ethyl (4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoate.

Molecular Properties

Compound Nameethyl (4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoate
PubChem CID175678458
Molecular FormulaC17H36O3Si
Molecular Weight316.56 g/mol
Exact Mass316.24
IUPAC Nameethyl (4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoate
SMILESCCOC(=O)CC[C@H](C)C[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H36O3Si/c1-9-19-16(18)11-10-14(2)12-15(3)13-20-21(7,8)17(4,5)6/h14-15H,9-13H2,1-8H3/t14-,15-/m0/s1
InChIKeyBZDSCWITYISFTQ-GJZGRUSLSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.56
LogP ≤ 55.01
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 ethyl (4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoate?
The IUPAC name of ethyl (4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoate (CID 175678458) is ethyl (4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoate.
What is the SMILES notation for ethyl (4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoate?
The canonical SMILES for ethyl (4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoate is CCOC(=O)CC[C@H](C)C[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoate?
The InChIKey is BZDSCWITYISFTQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H36O3Si/c1-9-19-16(18)11-10-14(2)12-15(3)13-20-21(7,8)17(4,5)6/h14-15H,9-13H2,1-8H3/t14-,15-/m0/s1.
What are the key properties of ethyl (4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoate?
ethyl (4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoate has a molecular weight of 316.56 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptanoate is sourced from PubChem (CID 175678458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).