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

C7H14O6 — CID 56841647

IUPAC(3S,4R,5R,6R)-1,3,4,5,6-pentahydroxyheptan-2-one
SMILESC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h3,5-9,11-13H,2H2,1H3/t3-,5-,6-,7-/m1/s1
InChIKeyNJSUAAJHYPEVBZ-SHUUEZRQSA-N
MW194.18 g/mol
LogP-2.99
Rot. Bonds5

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

(3S,4R,5R,6R)-1,3,4,5,6-pentahydroxyheptan-2-one (PubChem CID 56841647) has the molecular formula C7H14O6 and a molecular weight of 194.18 g/mol. Its IUPAC name is (3S,4R,5R,6R)-1,3,4,5,6-pentahydroxyheptan-2-one.

Molecular Properties

Compound Name(3S,4R,5R,6R)-1,3,4,5,6-pentahydroxyheptan-2-one
PubChem CID56841647
Molecular FormulaC7H14O6
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name(3S,4R,5R,6R)-1,3,4,5,6-pentahydroxyheptan-2-one
SMILESC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h3,5-9,11-13H,2H2,1H3/t3-,5-,6-,7-/m1/s1
InChIKeyNJSUAAJHYPEVBZ-SHUUEZRQSA-N
XLogP-2.99
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 5-2.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-1,3,4,5,6-pentahydroxyheptan-2-one?
The IUPAC name of (3S,4R,5R,6R)-1,3,4,5,6-pentahydroxyheptan-2-one (CID 56841647) is (3S,4R,5R,6R)-1,3,4,5,6-pentahydroxyheptan-2-one.
What is the SMILES notation for (3S,4R,5R,6R)-1,3,4,5,6-pentahydroxyheptan-2-one?
The canonical SMILES for (3S,4R,5R,6R)-1,3,4,5,6-pentahydroxyheptan-2-one is C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO.
What is the InChIKey of (3S,4R,5R,6R)-1,3,4,5,6-pentahydroxyheptan-2-one?
The InChIKey is NJSUAAJHYPEVBZ-SHUUEZRQSA-N. The full InChI is InChI=1S/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h3,5-9,11-13H,2H2,1H3/t3-,5-,6-,7-/m1/s1.
What are the key properties of (3S,4R,5R,6R)-1,3,4,5,6-pentahydroxyheptan-2-one?
(3S,4R,5R,6R)-1,3,4,5,6-pentahydroxyheptan-2-one has a molecular weight of 194.18 g/mol, XLogP of -2.99, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-1,3,4,5,6-pentahydroxyheptan-2-one is sourced from PubChem (CID 56841647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).