2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C52H103FO8Si — CID 170682749

IUPAC2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCCCCCCCCCCCCCCCCCC[Si](C)(C)C)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C52H103FO8Si/c1-5-6-7-8-9-10-11-24-27-30-33-36-39-46(55)48(56)44(43-60-52-51(59)50(58)49(57)47(42-54)61-52)41-45(53)38-35-32-29-26-23-21-19-17-15-13-12-14-16-18-20-22-25-28-31-34-37-40-62(2,3)4/h41,44,46-52,54-59H,5-40,42-43H2,1-4H3/b45-41+/t44-,46+,47?,48-,49?,50?,51?,52?/m0/s1
InChIKeyISOPWVWSVUMRDV-BEHSRRJZSA-N
MW903.47 g/mol
LogP13.01
Rot. Bonds44

About 2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170682749) has the molecular formula C52H103FO8Si and a molecular weight of 903.47 g/mol. Its IUPAC name is 2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID170682749
Molecular FormulaC52H103FO8Si
Molecular Weight903.47 g/mol
Exact Mass902.74
IUPAC Name2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCCCCCCCCCCCCCCCCCC[Si](C)(C)C)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C52H103FO8Si/c1-5-6-7-8-9-10-11-24-27-30-33-36-39-46(55)48(56)44(43-60-52-51(59)50(58)49(57)47(42-54)61-52)41-45(53)38-35-32-29-26-23-21-19-17-15-13-12-14-16-18-20-22-25-28-31-34-37-40-62(2,3)4/h41,44,46-52,54-59H,5-40,42-43H2,1-4H3/b45-41+/t44-,46+,47?,48-,49?,50?,51?,52?/m0/s1
InChIKeyISOPWVWSVUMRDV-BEHSRRJZSA-N
XLogP13.01
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.47
LogP ≤ 513.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170682749) is 2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCCCCCCCCCCCCCCCCCC[Si](C)(C)C)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ISOPWVWSVUMRDV-BEHSRRJZSA-N. The full InChI is InChI=1S/C52H103FO8Si/c1-5-6-7-8-9-10-11-24-27-30-33-36-39-46(55)48(56)44(43-60-52-51(59)50(58)49(57)47(42-54)61-52)41-45(53)38-35-32-29-26-23-21-19-17-15-13-12-14-16-18-20-22-25-28-31-34-37-40-62(2,3)4/h41,44,46-52,54-59H,5-40,42-43H2,1-4H3/b45-41+/t44-,46+,47?,48-,49?,50?,51?,52?/m0/s1.
What are the key properties of 2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 903.47 g/mol, XLogP of 13.01, 44 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170682749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).