5-fluoro-6-(hydroxymethyl)-2-[2-(5-methoxy-2-methylhepta-2,4-dienyl)thiophen-3-yl]oxyoxane-3,4-diol

C19H27FO6S — CID 123405590

IUPAC5-fluoro-6-(hydroxymethyl)-2-[2-(5-methoxy-2-methylhepta-2,4-dienyl)thiophen-3-yl]oxyoxane-3,4-diol
SMILESCCC(=CC=C(C)Cc1sccc1OC1OC(CO)C(F)C(O)C1O)OC
InChIInChI=1S/C19H27FO6S/c1-4-12(24-3)6-5-11(2)9-15-13(7-8-27-15)25-19-18(23)17(22)16(20)14(10-21)26-19/h5-8,14,16-19,21-23H,4,9-10H2,1-3H3
InChIKeyNXSRPDRYMJIFBZ-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.33
Rot. Bonds8

About 5-fluoro-6-(hydroxymethyl)-2-[2-(5-methoxy-2-methylhepta-2,4-dienyl)thiophen-3-yl]oxyoxane-3,4-diol

5-fluoro-6-(hydroxymethyl)-2-[2-(5-methoxy-2-methylhepta-2,4-dienyl)thiophen-3-yl]oxyoxane-3,4-diol (PubChem CID 123405590) has the molecular formula C19H27FO6S and a molecular weight of 402.48 g/mol. Its IUPAC name is 5-fluoro-6-(hydroxymethyl)-2-[2-(5-methoxy-2-methylhepta-2,4-dienyl)thiophen-3-yl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name5-fluoro-6-(hydroxymethyl)-2-[2-(5-methoxy-2-methylhepta-2,4-dienyl)thiophen-3-yl]oxyoxane-3,4-diol
PubChem CID123405590
Molecular FormulaC19H27FO6S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name5-fluoro-6-(hydroxymethyl)-2-[2-(5-methoxy-2-methylhepta-2,4-dienyl)thiophen-3-yl]oxyoxane-3,4-diol
SMILESCCC(=CC=C(C)Cc1sccc1OC1OC(CO)C(F)C(O)C1O)OC
InChIInChI=1S/C19H27FO6S/c1-4-12(24-3)6-5-11(2)9-15-13(7-8-27-15)25-19-18(23)17(22)16(20)14(10-21)26-19/h5-8,14,16-19,21-23H,4,9-10H2,1-3H3
InChIKeyNXSRPDRYMJIFBZ-UHFFFAOYSA-N
XLogP2.33
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 59533901
6-(hydroxymethyl)-5-methoxy-2-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,4-diol
CID 71053335
(3R,4R,5S,6R)-2-ethoxy-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 15949155
2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44546307
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxy-5-methyloxane-3,4-diol
CID 56843246
(3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone
CID 158701668
2-[2-(1-benzothiophen-2-ylmethyl)thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21045268
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]oxyoxane-3,5-diol
CID 147328547
5-fluoro-6-(hydroxymethyl)-2-[(5-methyl-1H-pyrazol-3-yl)oxy]oxane-3,4-diol
CID 91209426
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(hydroxymethyl)-2-[2-(5-methoxy-2-methylhepta-2,4-dienyl)thiophen-3-yl]oxyoxane-3,4-diol?
The IUPAC name of 5-fluoro-6-(hydroxymethyl)-2-[2-(5-methoxy-2-methylhepta-2,4-dienyl)thiophen-3-yl]oxyoxane-3,4-diol (CID 123405590) is 5-fluoro-6-(hydroxymethyl)-2-[2-(5-methoxy-2-methylhepta-2,4-dienyl)thiophen-3-yl]oxyoxane-3,4-diol.
What is the SMILES notation for 5-fluoro-6-(hydroxymethyl)-2-[2-(5-methoxy-2-methylhepta-2,4-dienyl)thiophen-3-yl]oxyoxane-3,4-diol?
The canonical SMILES for 5-fluoro-6-(hydroxymethyl)-2-[2-(5-methoxy-2-methylhepta-2,4-dienyl)thiophen-3-yl]oxyoxane-3,4-diol is CCC(=CC=C(C)Cc1sccc1OC1OC(CO)C(F)C(O)C1O)OC.
What is the InChIKey of 5-fluoro-6-(hydroxymethyl)-2-[2-(5-methoxy-2-methylhepta-2,4-dienyl)thiophen-3-yl]oxyoxane-3,4-diol?
The InChIKey is NXSRPDRYMJIFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO6S/c1-4-12(24-3)6-5-11(2)9-15-13(7-8-27-15)25-19-18(23)17(22)16(20)14(10-21)26-19/h5-8,14,16-19,21-23H,4,9-10H2,1-3H3.
What are the key properties of 5-fluoro-6-(hydroxymethyl)-2-[2-(5-methoxy-2-methylhepta-2,4-dienyl)thiophen-3-yl]oxyoxane-3,4-diol?
5-fluoro-6-(hydroxymethyl)-2-[2-(5-methoxy-2-methylhepta-2,4-dienyl)thiophen-3-yl]oxyoxane-3,4-diol has a molecular weight of 402.48 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(hydroxymethyl)-2-[2-(5-methoxy-2-methylhepta-2,4-dienyl)thiophen-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 123405590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).