(2S,3S,6R)-6-hexoxy-2-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyran-3-ol

C13H21F3O3 — CID 22880099

IUPAC(2S,3S,6R)-6-hexoxy-2-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyran-3-ol
SMILESCCCCCCO[C@H]1C=C[C@H](O)[C@H](CC(F)(F)F)O1
InChIInChI=1S/C13H21F3O3/c1-2-3-4-5-8-18-12-7-6-10(17)11(19-12)9-13(14,15)16/h6-7,10-12,17H,2-5,8-9H2,1H3/t10-,11-,12+/m0/s1
InChIKeyFZBPXTPPGCKXAH-SDDRHHMPSA-N
MW282.30 g/mol
LogP3.18
Rot. Bonds7

About (2S,3S,6R)-6-hexoxy-2-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyran-3-ol

(2S,3S,6R)-6-hexoxy-2-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyran-3-ol (PubChem CID 22880099) has the molecular formula C13H21F3O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S,3S,6R)-6-hexoxy-2-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyran-3-ol.

Molecular Properties

Compound Name(2S,3S,6R)-6-hexoxy-2-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyran-3-ol
PubChem CID22880099
Molecular FormulaC13H21F3O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name(2S,3S,6R)-6-hexoxy-2-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyran-3-ol
SMILESCCCCCCO[C@H]1C=C[C@H](O)[C@H](CC(F)(F)F)O1
InChIInChI=1S/C13H21F3O3/c1-2-3-4-5-8-18-12-7-6-10(17)11(19-12)9-13(14,15)16/h6-7,10-12,17H,2-5,8-9H2,1H3/t10-,11-,12+/m0/s1
InChIKeyFZBPXTPPGCKXAH-SDDRHHMPSA-N
XLogP3.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-6-hexoxy-2-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyran-3-ol?
The IUPAC name of (2S,3S,6R)-6-hexoxy-2-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyran-3-ol (CID 22880099) is (2S,3S,6R)-6-hexoxy-2-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyran-3-ol.
What is the SMILES notation for (2S,3S,6R)-6-hexoxy-2-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyran-3-ol?
The canonical SMILES for (2S,3S,6R)-6-hexoxy-2-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyran-3-ol is CCCCCCO[C@H]1C=C[C@H](O)[C@H](CC(F)(F)F)O1.
What is the InChIKey of (2S,3S,6R)-6-hexoxy-2-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyran-3-ol?
The InChIKey is FZBPXTPPGCKXAH-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H21F3O3/c1-2-3-4-5-8-18-12-7-6-10(17)11(19-12)9-13(14,15)16/h6-7,10-12,17H,2-5,8-9H2,1H3/t10-,11-,12+/m0/s1.
What are the key properties of (2S,3S,6R)-6-hexoxy-2-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyran-3-ol?
(2S,3S,6R)-6-hexoxy-2-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyran-3-ol has a molecular weight of 282.30 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-6-hexoxy-2-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyran-3-ol is sourced from PubChem (CID 22880099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).