(3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride

C14H19FO9 — CID 140529207

IUPAC(3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride
SMILESCC(=O)C(C(C)=O)(C(=O)F)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H](O)CO
InChIInChI=1S/C14H19FO9/c1-6(17)12(7(2)18,11(15)22)14(24,9(4)20)13(23,8(3)19)10(21)5-16/h10,16,21,23-24H,5H2,1-4H3/t10-,13-,14-/m1/s1
InChIKeyXEZXABJRHKSRBI-LERXQTSPSA-N
MW350.30 g/mol
LogP-2.36
Rot. Bonds9

About (3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride

(3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride (PubChem CID 140529207) has the molecular formula C14H19FO9 and a molecular weight of 350.30 g/mol. Its IUPAC name is (3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride.

Molecular Properties

Compound Name(3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride
PubChem CID140529207
Molecular FormulaC14H19FO9
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name(3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride
SMILESCC(=O)C(C(C)=O)(C(=O)F)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H](O)CO
InChIInChI=1S/C14H19FO9/c1-6(17)12(7(2)18,11(15)22)14(24,9(4)20)13(23,8(3)19)10(21)5-16/h10,16,21,23-24H,5H2,1-4H3/t10-,13-,14-/m1/s1
InChIKeyXEZXABJRHKSRBI-LERXQTSPSA-N
XLogP-2.36
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 5-2.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S)-3,3,4,5-tetrahydroxypentan-2-one
CID 102208371
[(2R,3R,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate
CID 87243073
[(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate
CID 87996442
2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol
CID 158102004
(4R,5R,6R,7S)-4,6-diacetyl-3,4,5,6,7,8-hexahydroxy-5,7-dimethyldecane-2,9-dione
CID 87434570
3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one
CID 54421569
(2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid
CID 142634818
(4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione
CID 86631770
(2,3,4-trihydroxy-1-oxobutan-2-yl) acetate
CID 141132329
3,4,5,6-tetrahydroxy-3,4-dimethyl-2-oxohexanoic acid
CID 88906798
3-(hydroxymethyl)pentane-2,4-dione
CID 21422016
1,1-dihydroxypropan-2-one;propane-1,1,1-triol
CID 141396030

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride?
The IUPAC name of (3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride (CID 140529207) is (3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride.
What is the SMILES notation for (3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride?
The canonical SMILES for (3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride is CC(=O)C(C(C)=O)(C(=O)F)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H](O)CO.
What is the InChIKey of (3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride?
The InChIKey is XEZXABJRHKSRBI-LERXQTSPSA-N. The full InChI is InChI=1S/C14H19FO9/c1-6(17)12(7(2)18,11(15)22)14(24,9(4)20)13(23,8(3)19)10(21)5-16/h10,16,21,23-24H,5H2,1-4H3/t10-,13-,14-/m1/s1.
What are the key properties of (3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride?
(3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride has a molecular weight of 350.30 g/mol, XLogP of -2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride is sourced from PubChem (CID 140529207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).