(2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal

C7H13FO5 — CID 87895120

IUPAC(2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal
SMILESCO[C@@H](C=O)[C@@H](O)[C@H](F)[C@H](O)CO
InChIInChI=1S/C7H13FO5/c1-13-5(3-10)7(12)6(8)4(11)2-9/h3-7,9,11-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1
InChIKeyOHBSMMFGFQLCPF-XZBKPIIZSA-N
MW196.17 g/mol
LogP-1.75
Rot. Bonds6

About (2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal

(2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal (PubChem CID 87895120) has the molecular formula C7H13FO5 and a molecular weight of 196.17 g/mol. Its IUPAC name is (2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal.

Molecular Properties

Compound Name(2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal
PubChem CID87895120
Molecular FormulaC7H13FO5
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name(2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal
SMILESCO[C@@H](C=O)[C@@H](O)[C@H](F)[C@H](O)CO
InChIInChI=1S/C7H13FO5/c1-13-5(3-10)7(12)6(8)4(11)2-9/h3-7,9,11-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1
InChIKeyOHBSMMFGFQLCPF-XZBKPIIZSA-N
XLogP-1.75
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5,6-trihydroxy-2,4-dimethoxyhexanal
CID 14259031
(2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal
CID 138609322
(2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal
CID 154998367
(2S,3R,4R,5S)-4-fluorohexane-1,2,3,5,6-pentol
CID 139026044
(2S,3S)-3-methoxypent-4-ene-1,2-diol
CID 14889025
(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
CID 21126151
(2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal
CID 57328319
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
(2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid
CID 87205204
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
5-hydroxy-2,3,4-trimethoxypentanal
CID 14194048
(4R,5R,6S)-4-methoxy-6-methyloxane-2,5-diol;(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-methoxyhexanal
CID 89155701

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal?
The IUPAC name of (2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal (CID 87895120) is (2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal.
What is the SMILES notation for (2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal?
The canonical SMILES for (2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal is CO[C@@H](C=O)[C@@H](O)[C@H](F)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal?
The InChIKey is OHBSMMFGFQLCPF-XZBKPIIZSA-N. The full InChI is InChI=1S/C7H13FO5/c1-13-5(3-10)7(12)6(8)4(11)2-9/h3-7,9,11-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal?
(2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal has a molecular weight of 196.17 g/mol, XLogP of -1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal is sourced from PubChem (CID 87895120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).