(2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C13H16F2O7 — CID 162539631

IUPAC(2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@](O)(Oc2ccc(C(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16F2O7/c14-12(15)6-1-3-7(4-2-6)21-13(20)11(19)10(18)9(17)8(5-16)22-13/h1-4,8-12,16-20H,5H2/t8-,9-,10+,11-,13-/m1/s1
InChIKeyVVUKEKRTKCRHCV-BZNQNGANSA-N
MW322.26 g/mol
LogP-0.88
Rot. Bonds4

About (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 162539631) has the molecular formula C13H16F2O7 and a molecular weight of 322.26 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID162539631
Molecular FormulaC13H16F2O7
Molecular Weight322.26 g/mol
Exact Mass322.09
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@](O)(Oc2ccc(C(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16F2O7/c14-12(15)6-1-3-7(4-2-6)21-13(20)11(19)10(18)9(17)8(5-16)22-13/h1-4,8-12,16-20H,5H2/t8-,9-,10+,11-,13-/m1/s1
InChIKeyVVUKEKRTKCRHCV-BZNQNGANSA-N
XLogP-0.88
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 57317456
(3R,4S,5R,6R)-2-(difluoromethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 170546402
bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate
CID 174160033
[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 141311551
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 175420137
(2R,3S,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 70179573
[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate
CID 142714224
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
(2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol
CID 68573725
(2S,3R,4R,5R,6S)-6-(hydroxymethyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 173117466
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-phosphanyloxane-2,3,4,5-tetrol
CID 141114206
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 162539631) is (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is OC[C@H]1O[C@](O)(Oc2ccc(C(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is VVUKEKRTKCRHCV-BZNQNGANSA-N. The full InChI is InChI=1S/C13H16F2O7/c14-12(15)6-1-3-7(4-2-6)21-13(20)11(19)10(18)9(17)8(5-16)22-13/h1-4,8-12,16-20H,5H2/t8-,9-,10+,11-,13-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 322.26 g/mol, XLogP of -0.88, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-(difluoromethyl)phenoxy]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 162539631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).