(2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol

C12H22F2O6 — CID 68573725

IUPAC(2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol
SMILESCCCCCO[C@]1(C(F)F)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22F2O6/c1-2-3-4-5-19-12(11(13)14)10(18)9(17)8(16)7(6-15)20-12/h7-11,15-18H,2-6H2,1H3/t7-,8-,9+,10-,12+/m1/s1
InChIKeyDFQGVZVDHWOYCW-GPTQDWHKSA-N
MW300.30 g/mol
LogP-0.37
Rot. Bonds7

About (2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol (PubChem CID 68573725) has the molecular formula C12H22F2O6 and a molecular weight of 300.30 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol
PubChem CID68573725
Molecular FormulaC12H22F2O6
Molecular Weight300.30 g/mol
Exact Mass300.14
IUPAC Name(2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol
SMILESCCCCCO[C@]1(C(F)F)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22F2O6/c1-2-3-4-5-19-12(11(13)14)10(18)9(17)8(16)7(6-15)20-12/h7-11,15-18H,2-6H2,1H3/t7-,8-,9+,10-,12+/m1/s1
InChIKeyDFQGVZVDHWOYCW-GPTQDWHKSA-N
XLogP-0.37
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 5-0.37
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,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
(2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 139696079
(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol
CID 22879298
(2R,3R,4R,5R)-5-amino-2-(hydroxymethyl)-6-(2-methylpropyl)-6-pentoxyoxane-3,4-diol
CID 174839075
(2R)-2-butoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 154790998
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate
CID 67767713
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(3R,4S,5R,6R)-2-(difluoromethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 170546402
(3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68636093
(2S,3R,4S,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 152616665
[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate
CID 140550027

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol (CID 68573725) is (2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol is CCCCCO[C@]1(C(F)F)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol?
The InChIKey is DFQGVZVDHWOYCW-GPTQDWHKSA-N. The full InChI is InChI=1S/C12H22F2O6/c1-2-3-4-5-19-12(11(13)14)10(18)9(17)8(16)7(6-15)20-12/h7-11,15-18H,2-6H2,1H3/t7-,8-,9+,10-,12+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol has a molecular weight of 300.30 g/mol, XLogP of -0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol is sourced from PubChem (CID 68573725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).