2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C42H81FO8Si — CID 170682640

IUPAC2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCCCCC[Si]1(C)CCCCC1)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C42H81FO8Si/c1-3-4-5-6-7-8-9-10-11-15-18-22-27-36(45)38(46)34(33-50-42-41(49)40(48)39(47)37(32-44)51-42)31-35(43)26-21-17-14-12-13-16-19-23-28-52(2)29-24-20-25-30-52/h31,34,36-42,44-49H,3-30,32-33H2,1-2H3/b35-31+/t34-,36+,37?,38-,39?,40?,41?,42?/m0/s1
InChIKeyYGZAJUXJUVCSHI-ASLOWZQVSA-N
MW761.19 g/mol
LogP8.86
Rot. Bonds31

About 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170682640) has the molecular formula C42H81FO8Si and a molecular weight of 761.19 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID170682640
Molecular FormulaC42H81FO8Si
Molecular Weight761.19 g/mol
Exact Mass760.57
IUPAC Name2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCCCCC[Si]1(C)CCCCC1)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C42H81FO8Si/c1-3-4-5-6-7-8-9-10-11-15-18-22-27-36(45)38(46)34(33-50-42-41(49)40(48)39(47)37(32-44)51-42)31-35(43)26-21-17-14-12-13-16-19-23-28-52(2)29-24-20-25-30-52/h31,34,36-42,44-49H,3-30,32-33H2,1-2H3/b35-31+/t34-,36+,37?,38-,39?,40?,41?,42?/m0/s1
InChIKeyYGZAJUXJUVCSHI-ASLOWZQVSA-N
XLogP8.86
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.19
LogP ≤ 58.86
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'}

Analyze 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170682640) is 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(1-methylsilinan-1-yl)dodec-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-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCCCCC[Si]1(C)CCCCC1)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YGZAJUXJUVCSHI-ASLOWZQVSA-N. The full InChI is InChI=1S/C42H81FO8Si/c1-3-4-5-6-7-8-9-10-11-15-18-22-27-36(45)38(46)34(33-50-42-41(49)40(48)39(47)37(32-44)51-42)31-35(43)26-21-17-14-12-13-16-19-23-28-52(2)29-24-20-25-30-52/h31,34,36-42,44-49H,3-30,32-33H2,1-2H3/b35-31+/t34-,36+,37?,38-,39?,40?,41?,42?/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S,4R)-2-[(E)-2-fluoro-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 761.19 g/mol, XLogP of 8.86, 31 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-12-(1-methylsilinan-1-yl)dodec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170682640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).