(2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol

C12H11F13O4 — CID 10742827

IUPAC(2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@@H]1O
InChIInChI=1S/C12H11F13O4/c13-7(14,2-1-3-4(26)5(27)6(28)29-3)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-6,26-28H,1-2H2/t3-,4+,5-,6+/m1/s1
InChIKeyUURGEVDVXSQTJA-MOJAZDJTSA-N
MW466.19 g/mol
LogP2.94
Rot. Bonds7

About (2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol

(2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol (PubChem CID 10742827) has the molecular formula C12H11F13O4 and a molecular weight of 466.19 g/mol. Its IUPAC name is (2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol
PubChem CID10742827
Molecular FormulaC12H11F13O4
Molecular Weight466.19 g/mol
Exact Mass466.04
IUPAC Name(2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@@H]1O
InChIInChI=1S/C12H11F13O4/c13-7(14,2-1-3-4(26)5(27)6(28)29-3)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-6,26-28H,1-2H2/t3-,4+,5-,6+/m1/s1
InChIKeyUURGEVDVXSQTJA-MOJAZDJTSA-N
XLogP2.94
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.19
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 102071900
(2S,3R,4S,5R)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxane-3,4,5-triol
CID 102071902
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol
CID 25188293
(3R,4S,5R)-5-(2-hydroxyethyl)oxolane-2,3,4-triol
CID 11829769
(2R,3R,4S,5R,6R)-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122386719
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol
CID 25188031
(2S,3R,4S,5S,6R)-6-(2-hydroxyethyl)oxane-2,3,4,5-tetrol
CID 90256488
(3R,4R,5S,6S)-6-(2-hydroxyethyl)oxane-2,3,4,5-tetrol
CID 101100889
(3R,4S,5R)-5-ethyloxolane-2,3,4-triol
CID 59169178
(3R,4S,5S,6R)-6-(2-iodoethyl)oxane-2,3,4,5-tetrol
CID 138718214
6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-2,3,4,5-tetrol
CID 85179577
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol?
The IUPAC name of (2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol (CID 10742827) is (2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol.
What is the SMILES notation for (2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol?
The canonical SMILES for (2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol is O[C@@H]1[C@@H](O)[C@@H](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol?
The InChIKey is UURGEVDVXSQTJA-MOJAZDJTSA-N. The full InChI is InChI=1S/C12H11F13O4/c13-7(14,2-1-3-4(26)5(27)6(28)29-3)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-6,26-28H,1-2H2/t3-,4+,5-,6+/m1/s1.
What are the key properties of (2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol?
(2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol has a molecular weight of 466.19 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol is sourced from PubChem (CID 10742827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).