3,4,5,6-tetrahydroxyhexanoyl fluoride

C12H22F2O10 — CID 174546911

IUPAC3,4,5,6-tetrahydroxyhexanoyl fluoride
SMILESO=C(F)CC(O)C(O)C(O)CO.O=C(F)CC(O)C(O)C(O)CO
InChIInChI=1S/2C6H11FO5/c2*7-5(11)1-3(9)6(12)4(10)2-8/h2*3-4,6,8-10,12H,1-2H2
InChIKeyDMLFUGPFQUNDMI-UHFFFAOYSA-N
MW364.29 g/mol
LogP-4.10
Rot. Bonds10

About 3,4,5,6-tetrahydroxyhexanoyl fluoride

3,4,5,6-tetrahydroxyhexanoyl fluoride (PubChem CID 174546911) has the molecular formula C12H22F2O10 and a molecular weight of 364.29 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxyhexanoyl fluoride.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxyhexanoyl fluoride
PubChem CID174546911
Molecular FormulaC12H22F2O10
Molecular Weight364.29 g/mol
Exact Mass364.12
IUPAC Name3,4,5,6-tetrahydroxyhexanoyl fluoride
SMILESO=C(F)CC(O)C(O)C(O)CO.O=C(F)CC(O)C(O)C(O)CO
InChIInChI=1S/2C6H11FO5/c2*7-5(11)1-3(9)6(12)4(10)2-8/h2*3-4,6,8-10,12H,1-2H2
InChIKeyDMLFUGPFQUNDMI-UHFFFAOYSA-N
XLogP-4.10
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.29
LogP ≤ 5-4.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate
CID 52940108
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride
CID 87444916
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
pentane-1,2,3,4,5-pentol;dihydrochloride
CID 175842943
(2R,4R)-pentane-1,2,3,4,5-pentol;hydrochloride
CID 158818739
(3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide
CID 175737189
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl fluoride
CID 87585737
4,5,6,7,8-pentahydroxy-2-oxooctanoate
CID 22706768
(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one
CID 163728512
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxyhexanoyl fluoride?
The IUPAC name of 3,4,5,6-tetrahydroxyhexanoyl fluoride (CID 174546911) is 3,4,5,6-tetrahydroxyhexanoyl fluoride.
What is the SMILES notation for 3,4,5,6-tetrahydroxyhexanoyl fluoride?
The canonical SMILES for 3,4,5,6-tetrahydroxyhexanoyl fluoride is O=C(F)CC(O)C(O)C(O)CO.O=C(F)CC(O)C(O)C(O)CO.
What is the InChIKey of 3,4,5,6-tetrahydroxyhexanoyl fluoride?
The InChIKey is DMLFUGPFQUNDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H11FO5/c2*7-5(11)1-3(9)6(12)4(10)2-8/h2*3-4,6,8-10,12H,1-2H2.
What are the key properties of 3,4,5,6-tetrahydroxyhexanoyl fluoride?
3,4,5,6-tetrahydroxyhexanoyl fluoride has a molecular weight of 364.29 g/mol, XLogP of -4.10, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxyhexanoyl fluoride is sourced from PubChem (CID 174546911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).