ethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate

C35H44O5SSi — CID 11578024

IUPACethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@H](C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=S)Oc1ccccc1
InChIInChI=1S/C35H44O5SSi/c1-7-37-33(36)28(3)19-17-18-27(2)32(40-34(41)39-29-20-11-8-12-21-29)26-38-42(35(4,5)6,30-22-13-9-14-23-30)31-24-15-10-16-25-31/h8-16,19-25,27,32H,7,17-18,26H2,1-6H3/b28-19+/t27-,32+/m0/s1
InChIKeyUBAIHPATFKZSBF-FRDNJSGTSA-N
MW604.89 g/mol
LogP7.24
Rot. Bonds13

About ethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate

ethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate (PubChem CID 11578024) has the molecular formula C35H44O5SSi and a molecular weight of 604.89 g/mol. Its IUPAC name is ethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate.

Molecular Properties

Compound Nameethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate
PubChem CID11578024
Molecular FormulaC35H44O5SSi
Molecular Weight604.89 g/mol
Exact Mass604.27
IUPAC Nameethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@H](C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=S)Oc1ccccc1
InChIInChI=1S/C35H44O5SSi/c1-7-37-33(36)28(3)19-17-18-27(2)32(40-34(41)39-29-20-11-8-12-21-29)26-38-42(35(4,5)6,30-22-13-9-14-23-30)31-24-15-10-16-25-31/h8-16,19-25,27,32H,7,17-18,26H2,1-6H3/b28-19+/t27-,32+/m0/s1
InChIKeyUBAIHPATFKZSBF-FRDNJSGTSA-N
XLogP7.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.89
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate with MolForge

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Related Compounds

ethyl (6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoate
CID 90724731
(E,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethylhept-2-enoic acid
CID 69284121
ethyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-2-enoate
CID 11153695
ethyl (2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2-(2-oxopropyl)pentanoate
CID 102034226
ethyl (2R,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 101265935
(4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal
CID 102108239
diethyl 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylhex-4-enyl]propanedioate
CID 135071395
ethyl (2R,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2,4-dimethylpentanoate
CID 11134524
ethyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]amino]-2,5-dimethylhex-2-enoate
CID 11215767
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate
CID 10694232
[(2S,3S)-3-acetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-4-oxopentan-2-yl] acetate
CID 10072767

Frequently Asked Questions

What is the IUPAC name of ethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate?
The IUPAC name of ethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate (CID 11578024) is ethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate.
What is the SMILES notation for ethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate?
The canonical SMILES for ethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate is CCOC(=O)/C(C)=C/CC[C@H](C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=S)Oc1ccccc1.
What is the InChIKey of ethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate?
The InChIKey is UBAIHPATFKZSBF-FRDNJSGTSA-N. The full InChI is InChI=1S/C35H44O5SSi/c1-7-37-33(36)28(3)19-17-18-27(2)32(40-34(41)39-29-20-11-8-12-21-29)26-38-42(35(4,5)6,30-22-13-9-14-23-30)31-24-15-10-16-25-31/h8-16,19-25,27,32H,7,17-18,26H2,1-6H3/b28-19+/t27-,32+/m0/s1.
What are the key properties of ethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate?
ethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate has a molecular weight of 604.89 g/mol, XLogP of 7.24, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate is sourced from PubChem (CID 11578024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).