(2S,3S,4S,6S)-6-hexoxy-4-methyl-2-(trifluoromethyl)oxan-3-ol

C13H23F3O3 — CID 18656931

IUPAC(2S,3S,4S,6S)-6-hexoxy-4-methyl-2-(trifluoromethyl)oxan-3-ol
SMILESCCCCCCO[C@@H]1C[C@H](C)[C@H](O)[C@@H](C(F)(F)F)O1
InChIInChI=1S/C13H23F3O3/c1-3-4-5-6-7-18-10-8-9(2)11(17)12(19-10)13(14,15)16/h9-12,17H,3-8H2,1-2H3/t9-,10-,11-,12-/m0/s1
InChIKeyQKZLIYYDNJPFBD-BJDJZHNGSA-N
MW284.32 g/mol
LogP3.26
Rot. Bonds6

About (2S,3S,4S,6S)-6-hexoxy-4-methyl-2-(trifluoromethyl)oxan-3-ol

(2S,3S,4S,6S)-6-hexoxy-4-methyl-2-(trifluoromethyl)oxan-3-ol (PubChem CID 18656931) has the molecular formula C13H23F3O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is (2S,3S,4S,6S)-6-hexoxy-4-methyl-2-(trifluoromethyl)oxan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,6S)-6-hexoxy-4-methyl-2-(trifluoromethyl)oxan-3-ol
PubChem CID18656931
Molecular FormulaC13H23F3O3
Molecular Weight284.32 g/mol
Exact Mass284.16
IUPAC Name(2S,3S,4S,6S)-6-hexoxy-4-methyl-2-(trifluoromethyl)oxan-3-ol
SMILESCCCCCCO[C@@H]1C[C@H](C)[C@H](O)[C@@H](C(F)(F)F)O1
InChIInChI=1S/C13H23F3O3/c1-3-4-5-6-7-18-10-8-9(2)11(17)12(19-10)13(14,15)16/h9-12,17H,3-8H2,1-2H3/t9-,10-,11-,12-/m0/s1
InChIKeyQKZLIYYDNJPFBD-BJDJZHNGSA-N
XLogP3.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,6S)-6-hexoxy-4-methyl-2-(trifluoromethyl)oxan-3-ol?
The IUPAC name of (2S,3S,4S,6S)-6-hexoxy-4-methyl-2-(trifluoromethyl)oxan-3-ol (CID 18656931) is (2S,3S,4S,6S)-6-hexoxy-4-methyl-2-(trifluoromethyl)oxan-3-ol.
What is the SMILES notation for (2S,3S,4S,6S)-6-hexoxy-4-methyl-2-(trifluoromethyl)oxan-3-ol?
The canonical SMILES for (2S,3S,4S,6S)-6-hexoxy-4-methyl-2-(trifluoromethyl)oxan-3-ol is CCCCCCO[C@@H]1C[C@H](C)[C@H](O)[C@@H](C(F)(F)F)O1.
What is the InChIKey of (2S,3S,4S,6S)-6-hexoxy-4-methyl-2-(trifluoromethyl)oxan-3-ol?
The InChIKey is QKZLIYYDNJPFBD-BJDJZHNGSA-N. The full InChI is InChI=1S/C13H23F3O3/c1-3-4-5-6-7-18-10-8-9(2)11(17)12(19-10)13(14,15)16/h9-12,17H,3-8H2,1-2H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of (2S,3S,4S,6S)-6-hexoxy-4-methyl-2-(trifluoromethyl)oxan-3-ol?
(2S,3S,4S,6S)-6-hexoxy-4-methyl-2-(trifluoromethyl)oxan-3-ol has a molecular weight of 284.32 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,6S)-6-hexoxy-4-methyl-2-(trifluoromethyl)oxan-3-ol is sourced from PubChem (CID 18656931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).