2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C48H95FO8Si — CID 170682666

IUPAC2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCC[Si](C)(CCCCCCC)CCCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C48H95FO8Si/c1-5-8-11-14-15-16-17-18-19-20-23-28-33-42(51)44(52)40(39-56-48-47(55)46(54)45(53)43(38-50)57-48)37-41(49)32-27-22-21-26-31-36-58(4,34-29-24-12-9-6-2)35-30-25-13-10-7-3/h37,40,42-48,50-55H,5-36,38-39H2,1-4H3/b41-37+/t40-,42+,43?,44-,45?,46?,47?,48?/m0/s1
InChIKeyGDTBWHDMNBGJLN-WGCZNUQXSA-N
MW847.36 g/mol
LogP11.45
Rot. Bonds40

About 2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170682666) has the molecular formula C48H95FO8Si and a molecular weight of 847.36 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID170682666
Molecular FormulaC48H95FO8Si
Molecular Weight847.36 g/mol
Exact Mass846.68
IUPAC Name2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](/C=C(/F)CCCCCCC[Si](C)(CCCCCCC)CCCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C48H95FO8Si/c1-5-8-11-14-15-16-17-18-19-20-23-28-33-42(51)44(52)40(39-56-48-47(55)46(54)45(53)43(38-50)57-48)37-41(49)32-27-22-21-26-31-36-58(4,34-29-24-12-9-6-2)35-30-25-13-10-7-3/h37,40,42-48,50-55H,5-36,38-39H2,1-4H3/b41-37+/t40-,42+,43?,44-,45?,46?,47?,48?/m0/s1
InChIKeyGDTBWHDMNBGJLN-WGCZNUQXSA-N
XLogP11.45
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.36
LogP ≤ 511.45
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)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170682666) is 2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-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)CCCCCCC[Si](C)(CCCCCCC)CCCCCCC)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GDTBWHDMNBGJLN-WGCZNUQXSA-N. The full InChI is InChI=1S/C48H95FO8Si/c1-5-8-11-14-15-16-17-18-19-20-23-28-33-42(51)44(52)40(39-56-48-47(55)46(54)45(53)43(38-50)57-48)37-41(49)32-27-22-21-26-31-36-58(4,34-29-24-12-9-6-2)35-30-25-13-10-7-3/h37,40,42-48,50-55H,5-36,38-39H2,1-4H3/b41-37+/t40-,42+,43?,44-,45?,46?,47?,48?/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 847.36 g/mol, XLogP of 11.45, 40 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)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170682666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).