3,4,5,6,7,8-hexahydroxyoctan-2-one

C8H16O7 — CID 88547731

IUPAC3,4,5,6,7,8-hexahydroxyoctan-2-one
SMILESCC(=O)C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H16O7/c1-3(10)5(12)7(14)8(15)6(13)4(11)2-9/h4-9,11-15H,2H2,1H3
InChIKeyAXQLNVBCSZLQOZ-UHFFFAOYSA-N
MW224.21 g/mol
LogP-3.63
Rot. Bonds6

About 3,4,5,6,7,8-hexahydroxyoctan-2-one

3,4,5,6,7,8-hexahydroxyoctan-2-one (PubChem CID 88547731) has the molecular formula C8H16O7 and a molecular weight of 224.21 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexahydroxyoctan-2-one.

Molecular Properties

Compound Name3,4,5,6,7,8-hexahydroxyoctan-2-one
PubChem CID88547731
Molecular FormulaC8H16O7
Molecular Weight224.21 g/mol
Exact Mass224.09
IUPAC Name3,4,5,6,7,8-hexahydroxyoctan-2-one
SMILESCC(=O)C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H16O7/c1-3(10)5(12)7(14)8(15)6(13)4(11)2-9/h4-9,11-15H,2H2,1H3
InChIKeyAXQLNVBCSZLQOZ-UHFFFAOYSA-N
XLogP-3.63
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.21
LogP ≤ 5-3.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol)
CID 173183556
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 87065543
2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)
CID 174325080
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
tris(decanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)
CID 158056245
octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one
CID 174582302
CID 131846607
CID 131846607
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one
CID 163728512

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8-hexahydroxyoctan-2-one?
The IUPAC name of 3,4,5,6,7,8-hexahydroxyoctan-2-one (CID 88547731) is 3,4,5,6,7,8-hexahydroxyoctan-2-one.
What is the SMILES notation for 3,4,5,6,7,8-hexahydroxyoctan-2-one?
The canonical SMILES for 3,4,5,6,7,8-hexahydroxyoctan-2-one is CC(=O)C(O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 3,4,5,6,7,8-hexahydroxyoctan-2-one?
The InChIKey is AXQLNVBCSZLQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O7/c1-3(10)5(12)7(14)8(15)6(13)4(11)2-9/h4-9,11-15H,2H2,1H3.
What are the key properties of 3,4,5,6,7,8-hexahydroxyoctan-2-one?
3,4,5,6,7,8-hexahydroxyoctan-2-one has a molecular weight of 224.21 g/mol, XLogP of -3.63, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexahydroxyoctan-2-one is sourced from PubChem (CID 88547731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).