fluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate

C15H17FO12S — CID 175036705

IUPACfluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate
SMILESO=C1CCc2cc(OS(=O)(=O)OF)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1
InChIInChI=1S/C15H17FO12S/c16-28-29(22,23)27-9-3-6-1-2-11(18)24-7(6)4-8(9)25-15-14(21)13(20)12(19)10(5-17)26-15/h3-4,10,12-15,17,19-21H,1-2,5H2/t10-,12-,13+,14-,15-/m1/s1
InChIKeyXJFCZZSRDOWQCE-TVKJYDDYSA-N
MW440.35 g/mol
LogP-1.76
Rot. Bonds6

About fluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate

fluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate (PubChem CID 175036705) has the molecular formula C15H17FO12S and a molecular weight of 440.35 g/mol. Its IUPAC name is fluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate.

Molecular Properties

Compound Namefluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate
PubChem CID175036705
Molecular FormulaC15H17FO12S
Molecular Weight440.35 g/mol
Exact Mass440.04
IUPAC Namefluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate
SMILESO=C1CCc2cc(OS(=O)(=O)OF)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1
InChIInChI=1S/C15H17FO12S/c16-28-29(22,23)27-9-3-6-1-2-11(18)24-7(6)4-8(9)25-15-14(21)13(20)12(19)10(5-17)26-15/h3-4,10,12-15,17,19-21H,1-2,5H2/t10-,12-,13+,14-,15-/m1/s1
InChIKeyXJFCZZSRDOWQCE-TVKJYDDYSA-N
XLogP-1.76
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.35
LogP ≤ 5-1.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze fluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate with MolForge

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Related Compounds

5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one
CID 56681180
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol
CID 118603267
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one
CID 73352637
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(3S,4R,6S)-2-(hydroxymethyl)-6-[(2-hydroxy-6-methylidene-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]oxane-3,4,5-triol
CID 160993759
2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 11036654
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(12R)-12-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl]oxy]oxane-3,4,5-triol
CID 102179676
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(11R)-11-hydroxy-2-oxatricyclo[12.2.2.23,6]icosa-1(16),3,5,14,17,19-hexaen-4-yl]oxy]oxane-3,4,5-triol
CID 163057971

Frequently Asked Questions

What is the IUPAC name of fluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate?
The IUPAC name of fluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate (CID 175036705) is fluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate.
What is the SMILES notation for fluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate?
The canonical SMILES for fluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate is O=C1CCc2cc(OS(=O)(=O)OF)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1.
What is the InChIKey of fluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate?
The InChIKey is XJFCZZSRDOWQCE-TVKJYDDYSA-N. The full InChI is InChI=1S/C15H17FO12S/c16-28-29(22,23)27-9-3-6-1-2-11(18)24-7(6)4-8(9)25-15-14(21)13(20)12(19)10(5-17)26-15/h3-4,10,12-15,17,19-21H,1-2,5H2/t10-,12-,13+,14-,15-/m1/s1.
What are the key properties of fluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate?
fluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate has a molecular weight of 440.35 g/mol, XLogP of -1.76, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro [2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-6-yl] sulfate is sourced from PubChem (CID 175036705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).