(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid

C8H13F3O8 — CID 157246185

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.C2HF3O2/c7-1-3(9)5(11)6(12)4(10)2-8;3-2(4,5)1(6)7/h1,3-6,8-12H,2H2;(H,6,7)/t3-,4+,5+,6+;/m0./s1
InChIKeyAVUIIBVUQKEXNZ-BTVCFUMJSA-N
MW294.18 g/mol
LogP-2.75
Rot. Bonds5

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid (PubChem CID 157246185) has the molecular formula C8H13F3O8 and a molecular weight of 294.18 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid
PubChem CID157246185
Molecular FormulaC8H13F3O8
Molecular Weight294.18 g/mol
Exact Mass294.06
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.C2HF3O2/c7-1-3(9)5(11)6(12)4(10)2-8;3-2(4,5)1(6)7/h1,3-6,8-12H,2H2;(H,6,7)/t3-,4+,5+,6+;/m0./s1
InChIKeyAVUIIBVUQKEXNZ-BTVCFUMJSA-N
XLogP-2.75
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.18
LogP ≤ 5-2.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
CID 174736438
but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 159896498
acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol
CID 87178496
benzene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 161438638
2,3,4,5,6-pentahydroxyhexanal;hydrobromide
CID 174381497

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid (CID 157246185) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid?
The InChIKey is AVUIIBVUQKEXNZ-BTVCFUMJSA-N. The full InChI is InChI=1S/C6H12O6.C2HF3O2/c7-1-3(9)5(11)6(12)4(10)2-8;3-2(4,5)1(6)7/h1,3-6,8-12H,2H2;(H,6,7)/t3-,4+,5+,6+;/m0./s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid has a molecular weight of 294.18 g/mol, XLogP of -2.75, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157246185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).