ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate

C27H38O3Si — CID 90724731

IUPACethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate
SMILESCCOC(=O)C(C)=CCC[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H38O3Si/c1-7-29-26(28)23(3)16-14-15-22(2)21-30-31(27(4,5)6,24-17-10-8-11-18-24)25-19-12-9-13-20-25/h8-13,16-20,22H,7,14-15,21H2,1-6H3/t22-/m0/s1
InChIKeyUKZOVWPTAUGNSR-QFIPXVFZSA-N
MW438.68 g/mol
LogP5.49
Rot. Bonds10

About ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate

ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate (PubChem CID 90724731) has the molecular formula C27H38O3Si and a molecular weight of 438.68 g/mol. Its IUPAC name is ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate.

Molecular Properties

Compound Nameethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate
PubChem CID90724731
Molecular FormulaC27H38O3Si
Molecular Weight438.68 g/mol
Exact Mass438.26
IUPAC Nameethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate
SMILESCCOC(=O)C(C)=CCC[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H38O3Si/c1-7-29-26(28)23(3)16-14-15-22(2)21-30-31(27(4,5)6,24-17-10-8-11-18-24)25-19-12-9-13-20-25/h8-13,16-20,22H,7,14-15,21H2,1-6H3/t22-/m0/s1
InChIKeyUKZOVWPTAUGNSR-QFIPXVFZSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid
CID 69284121
ethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate
CID 11578024
ethyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-2-enoate
CID 11153695
[(2R)-5-bromo-2-methylpentoxy]-tert-butyl-diphenylsilane
CID 15282997
ethyl (2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2-(2-oxopropyl)pentanoate
CID 102034226
[(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate
CID 10789919
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-1-ol
CID 11771817
ethyl (2R,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 101265935
8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-1-ol
CID 73077971
diethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate
CID 135071395
methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-2-methylhept-2-enoate
CID 10319406
ethyl (2E,4E)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-methylhexa-2,4-dienoate
CID 10741121

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate?
The IUPAC name of ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate (CID 90724731) is ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate.
What is the SMILES notation for ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate?
The canonical SMILES for ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate is CCOC(=O)C(C)=CCC[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate?
The InChIKey is UKZOVWPTAUGNSR-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H38O3Si/c1-7-29-26(28)23(3)16-14-15-22(2)21-30-31(27(4,5)6,24-17-10-8-11-18-24)25-19-12-9-13-20-25/h8-13,16-20,22H,7,14-15,21H2,1-6H3/t22-/m0/s1.
What are the key properties of ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate?
ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate has a molecular weight of 438.68 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate is sourced from PubChem (CID 90724731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).