[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate

C51H74O8Si — CID 11764367

IUPAC[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate
SMILESCOc1ccc(COCC[C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](C[C@@H](C[C@H]3O[C@H](C[C@H](/C=C/CC(C)C)OC(C)=O)CC[C@@H]3C)OC)O2)cc1
InChIInChI=1S/C51H74O8Si/c1-37(2)17-16-18-42(56-39(4)52)31-43-26-23-38(3)50(58-43)35-45(54-9)33-46-34-47(32-44(57-46)29-30-55-36-40-24-27-41(53-8)28-25-40)59-60(51(5,6)7,48-19-12-10-13-20-48)49-21-14-11-15-22-49/h10-16,18-22,24-25,27-28,37-38,42-47,50H,17,23,26,29-36H2,1-9H3/b18-16+/t38-,42-,43-,44-,45-,46+,47-,50+/m0/s1
InChIKeyVOVDITKWEFRDLX-PCFLHPIOSA-N
MW843.23 g/mol
LogP10.00
Rot. Bonds21

About [(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate

[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate (PubChem CID 11764367) has the molecular formula C51H74O8Si and a molecular weight of 843.23 g/mol. Its IUPAC name is [(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate
PubChem CID11764367
Molecular FormulaC51H74O8Si
Molecular Weight843.23 g/mol
Exact Mass842.52
IUPAC Name[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate
SMILESCOc1ccc(COCC[C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](C[C@@H](C[C@H]3O[C@H](C[C@H](/C=C/CC(C)C)OC(C)=O)CC[C@@H]3C)OC)O2)cc1
InChIInChI=1S/C51H74O8Si/c1-37(2)17-16-18-42(56-39(4)52)31-43-26-23-38(3)50(58-43)35-45(54-9)33-46-34-47(32-44(57-46)29-30-55-36-40-24-27-41(53-8)28-25-40)59-60(51(5,6)7,48-19-12-10-13-20-48)49-21-14-11-15-22-49/h10-16,18-22,24-25,27-28,37-38,42-47,50H,17,23,26,29-36H2,1-9H3/b18-16+/t38-,42-,43-,44-,45-,46+,47-,50+/m0/s1
InChIKeyVOVDITKWEFRDLX-PCFLHPIOSA-N
XLogP10.00
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.23
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate?
The IUPAC name of [(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate (CID 11764367) is [(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate?
The canonical SMILES for [(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate is COc1ccc(COCC[C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H](C[C@@H](C[C@H]3O[C@H](C[C@H](/C=C/CC(C)C)OC(C)=O)CC[C@@H]3C)OC)O2)cc1.
What is the InChIKey of [(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate?
The InChIKey is VOVDITKWEFRDLX-PCFLHPIOSA-N. The full InChI is InChI=1S/C51H74O8Si/c1-37(2)17-16-18-42(56-39(4)52)31-43-26-23-38(3)50(58-43)35-45(54-9)33-46-34-47(32-44(57-46)29-30-55-36-40-24-27-41(53-8)28-25-40)59-60(51(5,6)7,48-19-12-10-13-20-48)49-21-14-11-15-22-49/h10-16,18-22,24-25,27-28,37-38,42-47,50H,17,23,26,29-36H2,1-9H3/b18-16+/t38-,42-,43-,44-,45-,46+,47-,50+/m0/s1.
What are the key properties of [(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate?
[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate has a molecular weight of 843.23 g/mol, XLogP of 10.00, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate is sourced from PubChem (CID 11764367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).