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

C12H19F3O3 — CID 22880101

IUPAC(2S,3S,6R)-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-AXFHLTTASA-N
MW268.27 g/mol
LogP2.79
Rot. Bonds6

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

(2S,3S,6R)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol (PubChem CID 22880101) has the molecular formula C12H19F3O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is (2S,3S,6R)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol.

Molecular Properties

Compound Name(2S,3S,6R)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol
PubChem CID22880101
Molecular FormulaC12H19F3O3
Molecular Weight268.27 g/mol
Exact Mass268.13
IUPAC Name(2S,3S,6R)-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-AXFHLTTASA-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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Related Compounds

6-hexoxy-2-(trifluoromethyl)oxan-3-ol
CID 19389373
2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine
CID 611304
(2S)-2-methyl-6-tetradecoxyoxan-3-ol
CID 144591243
(2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
CID 53255077
(2R,3R,4R,5R)-2-[(1S)-2-fluoro-1-hydroxyethyl]-5-octoxyoxolane-3,4-diol
CID 11687942
(3S,3aR,6R,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6S,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 157491589
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
5-nonoxycyclopenta-1,3-diene
CID 172821169
(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol
CID 90849789
(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol
CID 102241828
(4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 102020103
(2R,3S,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol
CID 59900204

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol?
The IUPAC name of (2S,3S,6R)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol (CID 22880101) is (2S,3S,6R)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol.
What is the SMILES notation for (2S,3S,6R)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol?
The canonical SMILES for (2S,3S,6R)-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,6R)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol?
The InChIKey is JHMBUXXZCWILDA-AXFHLTTASA-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,6R)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol?
(2S,3S,6R)-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,6R)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol is sourced from PubChem (CID 22880101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).