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

C12H19F3O3 — CID 22880105

IUPAC(2S,3S,6S)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol
SMILESCCCCCCO[C@@H]1C=C[C@H](O)[C@@H](C(F)(F)F)O1
InChIInChI=1S/C12H19F3O3/c1-2-3-4-5-8-17-10-7-6-9(16)11(18-10)12(13,14)15/h6-7,9-11,16H,2-5,8H2,1H3/t9-,10-,11-/m0/s1
InChIKeyJHMBUXXZCWILDA-DCAQKATOSA-N
MW268.27 g/mol
LogP2.79
Rot. Bonds6

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

(2S,3S,6S)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol (PubChem CID 22880105) has the molecular formula C12H19F3O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is (2S,3S,6S)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol.

Molecular Properties

Compound Name(2S,3S,6S)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol
PubChem CID22880105
Molecular FormulaC12H19F3O3
Molecular Weight268.27 g/mol
Exact Mass268.13
IUPAC Name(2S,3S,6S)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol
SMILESCCCCCCO[C@@H]1C=C[C@H](O)[C@@H](C(F)(F)F)O1
InChIInChI=1S/C12H19F3O3/c1-2-3-4-5-8-17-10-7-6-9(16)11(18-10)12(13,14)15/h6-7,9-11,16H,2-5,8H2,1H3/t9-,10-,11-/m0/s1
InChIKeyJHMBUXXZCWILDA-DCAQKATOSA-N
XLogP2.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.79
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,6S)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol?
The IUPAC name of (2S,3S,6S)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol (CID 22880105) is (2S,3S,6S)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol.
What is the SMILES notation for (2S,3S,6S)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol?
The canonical SMILES for (2S,3S,6S)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol is CCCCCCO[C@@H]1C=C[C@H](O)[C@@H](C(F)(F)F)O1.
What is the InChIKey of (2S,3S,6S)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol?
The InChIKey is JHMBUXXZCWILDA-DCAQKATOSA-N. The full InChI is InChI=1S/C12H19F3O3/c1-2-3-4-5-8-17-10-7-6-9(16)11(18-10)12(13,14)15/h6-7,9-11,16H,2-5,8H2,1H3/t9-,10-,11-/m0/s1.
What are the key properties of (2S,3S,6S)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol?
(2S,3S,6S)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol has a molecular weight of 268.27 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol is sourced from PubChem (CID 22880105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).