(3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol

C14H27FO6 — CID 175251711

IUPAC(3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOC1(CCCCCCF)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H27FO6/c1-2-20-14(7-5-3-4-6-8-15)13(19)12(18)11(17)10(9-16)21-14/h10-13,16-19H,2-9H2,1H3/t10-,11-,12+,13-,14?/m1/s1
InChIKeyGTKXVVQTLDZYJG-RQICVUQASA-N
MW310.36 g/mol
LogP0.11
Rot. Bonds9

About (3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 175251711) has the molecular formula C14H27FO6 and a molecular weight of 310.36 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID175251711
Molecular FormulaC14H27FO6
Molecular Weight310.36 g/mol
Exact Mass310.18
IUPAC Name(3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOC1(CCCCCCF)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H27FO6/c1-2-20-14(7-5-3-4-6-8-15)13(19)12(18)11(17)10(9-16)21-14/h10-13,16-19H,2-9H2,1H3/t10-,11-,12+,13-,14?/m1/s1
InChIKeyGTKXVVQTLDZYJG-RQICVUQASA-N
XLogP0.11
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol
CID 22879298
(3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 54008536
(3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68636093
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate
CID 87085452
(2R,3R,4S,5R)-2-ethyl-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 89336790
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 121362213
(2R)-2-butoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 154790998
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R)-5-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101220688
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101220687
(2S,3R,4S,5R)-2-(chloromethyl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 130847553

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 175251711) is (3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol is CCOC1(CCCCCCF)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GTKXVVQTLDZYJG-RQICVUQASA-N. The full InChI is InChI=1S/C14H27FO6/c1-2-20-14(7-5-3-4-6-8-15)13(19)12(18)11(17)10(9-16)21-14/h10-13,16-19H,2-9H2,1H3/t10-,11-,12+,13-,14?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 310.36 g/mol, XLogP of 0.11, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-ethoxy-2-(6-fluorohexyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 175251711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).