(3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one

C7H14O7 — CID 5459879

IUPAC(3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one
SMILESO=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1
InChIKeyHSNZZMHEPUFJNZ-SHUUEZRQSA-N
MW210.18 g/mol
LogP-4.02
Rot. Bonds6

About (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one

(3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one (PubChem CID 5459879) has the molecular formula C7H14O7 and a molecular weight of 210.18 g/mol. Its IUPAC name is (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one.

Molecular Properties

Compound Name(3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one
PubChem CID5459879
Molecular FormulaC7H14O7
Molecular Weight210.18 g/mol
Exact Mass210.07
IUPAC Name(3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one
SMILESO=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1
InChIKeyHSNZZMHEPUFJNZ-SHUUEZRQSA-N
XLogP-4.02
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500210.18
LogP ≤ 5-4.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

Gluconic Acid
CID 10690
Galactaric acid
CID 3037582
Invert Sugar
CID 21924868
Gluconic acid, monopotassium salt
CID 16760467
Glucaric Acid
CID 33037
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 107526
Sodium Gluconate
CID 23672301
Demannose
CID 161658
2,3,4,5,6-Pentahydroxyhexanoic acid
CID 604
L-(-)-Sorbose
CID 6904
D-(-)-Fructose
CID 5984
D-gluco-Heptonic acid, sodium salt (1:1), (2xi)-
CID 23707505

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one?
The IUPAC name of (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one (CID 5459879) is (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one.
What is the SMILES notation for (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one?
The canonical SMILES for (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one is O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one?
The InChIKey is HSNZZMHEPUFJNZ-SHUUEZRQSA-N. The full InChI is InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1.
What are the key properties of (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one?
(3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one has a molecular weight of 210.18 g/mol, XLogP of -4.02, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one is sourced from PubChem (CID 5459879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).