2-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C52H103FO8Si — CID 170682600

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

About 2-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170682600) has the molecular formula C52H103FO8Si and a molecular weight of 903.47 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID170682600
Molecular FormulaC52H103FO8Si
Molecular Weight903.47 g/mol
Exact Mass902.74
IUPAC Name2-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCC[Si](C)(C)CCCCCCC/C(F)=C\[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C52H103FO8Si/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-31-35-39-62(3,4)40-36-32-28-29-33-37-45(53)41-44(43-60-52-51(59)50(58)49(57)47(42-54)61-52)48(56)46(55)38-34-30-26-24-22-18-16-14-12-10-8-6-2/h41,44,46-52,54-59H,5-40,42-43H2,1-4H3/b45-41+/t44-,46+,47?,48-,49?,50?,51?,52?/m0/s1
InChIKeyZWNZZKBDZNAOFR-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-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170682600) is 2-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCC[Si](C)(C)CCCCCCC/C(F)=C\[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of 2-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZWNZZKBDZNAOFR-BEHSRRJZSA-N. The full InChI is InChI=1S/C52H103FO8Si/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-31-35-39-62(3,4)40-36-32-28-29-33-37-45(53)41-44(43-60-52-51(59)50(58)49(57)47(42-54)61-52)48(56)46(55)38-34-30-26-24-22-18-16-14-12-10-8-6-2/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-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-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-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170682600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).