ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate

C46H68O7Si2 — CID 123288629

IUPACethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate
SMILESC=C1C[C@H](C[C@H](CC(=O)OCC)O[Si](C)(C)C(C)(C)C)O[C@H](C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)C1
InChIInChI=1S/C46H68O7Si2/c1-12-49-44(47)33-41(53-54(10,11)45(3,4)5)32-40-30-35(2)29-39(52-40)31-38(50-34-36-23-25-37(48-9)26-24-36)27-28-51-55(46(6,7)8,42-19-15-13-16-20-42)43-21-17-14-18-22-43/h13-26,38-41H,2,12,27-34H2,1,3-11H3/t38-,39-,40+,41+/m0/s1
InChIKeyXZXIICFRRFONHF-LETRWZBTSA-N
MW789.22 g/mol
LogP9.77
Rot. Bonds19

About ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate

ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate (PubChem CID 123288629) has the molecular formula C46H68O7Si2 and a molecular weight of 789.22 g/mol. Its IUPAC name is ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate
PubChem CID123288629
Molecular FormulaC46H68O7Si2
Molecular Weight789.22 g/mol
Exact Mass788.45
IUPAC Nameethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate
SMILESC=C1C[C@H](C[C@H](CC(=O)OCC)O[Si](C)(C)C(C)(C)C)O[C@H](C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)C1
InChIInChI=1S/C46H68O7Si2/c1-12-49-44(47)33-41(53-54(10,11)45(3,4)5)32-40-30-35(2)29-39(52-40)31-38(50-34-36-23-25-37(48-9)26-24-36)27-28-51-55(46(6,7)8,42-19-15-13-16-20-42)43-21-17-14-18-22-43/h13-26,38-41H,2,12,27-34H2,1,3-11H3/t38-,39-,40+,41+/m0/s1
InChIKeyXZXIICFRRFONHF-LETRWZBTSA-N
XLogP9.77
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.22
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate?
The IUPAC name of ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate (CID 123288629) is ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate.
What is the SMILES notation for ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate?
The canonical SMILES for ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate is C=C1C[C@H](C[C@H](CC(=O)OCC)O[Si](C)(C)C(C)(C)C)O[C@H](C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccc(OC)cc2)C1.
What is the InChIKey of ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate?
The InChIKey is XZXIICFRRFONHF-LETRWZBTSA-N. The full InChI is InChI=1S/C46H68O7Si2/c1-12-49-44(47)33-41(53-54(10,11)45(3,4)5)32-40-30-35(2)29-39(52-40)31-38(50-34-36-23-25-37(48-9)26-24-36)27-28-51-55(46(6,7)8,42-19-15-13-16-20-42)43-21-17-14-18-22-43/h13-26,38-41H,2,12,27-34H2,1,3-11H3/t38-,39-,40+,41+/m0/s1.
What are the key properties of ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate?
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate has a molecular weight of 789.22 g/mol, XLogP of 9.77, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]butanoate is sourced from PubChem (CID 123288629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).