(3R,4R)-1,3,4,6-tetrahydroxyhexan-2-one

C6H12O5 — CID 102298631

IUPAC(3R,4R)-1,3,4,6-tetrahydroxyhexan-2-one
SMILESO=C(CO)[C@H](O)[C@H](O)CCO
InChIInChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h4,6-9,11H,1-3H2/t4-,6-/m1/s1
InChIKeyXHRNJZRZXZGBMY-INEUFUBQSA-N
MW164.16 g/mol
LogP-2.35
Rot. Bonds5

About (3R,4R)-1,3,4,6-tetrahydroxyhexan-2-one

(3R,4R)-1,3,4,6-tetrahydroxyhexan-2-one (PubChem CID 102298631) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is (3R,4R)-1,3,4,6-tetrahydroxyhexan-2-one.

Molecular Properties

Compound Name(3R,4R)-1,3,4,6-tetrahydroxyhexan-2-one
PubChem CID102298631
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Name(3R,4R)-1,3,4,6-tetrahydroxyhexan-2-one
SMILESO=C(CO)[C@H](O)[C@H](O)CCO
InChIInChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h4,6-9,11H,1-3H2/t4-,6-/m1/s1
InChIKeyXHRNJZRZXZGBMY-INEUFUBQSA-N
XLogP-2.35
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1,3,4,6-tetrahydroxyhexan-2-one?
The IUPAC name of (3R,4R)-1,3,4,6-tetrahydroxyhexan-2-one (CID 102298631) is (3R,4R)-1,3,4,6-tetrahydroxyhexan-2-one.
What is the SMILES notation for (3R,4R)-1,3,4,6-tetrahydroxyhexan-2-one?
The canonical SMILES for (3R,4R)-1,3,4,6-tetrahydroxyhexan-2-one is O=C(CO)[C@H](O)[C@H](O)CCO.
What is the InChIKey of (3R,4R)-1,3,4,6-tetrahydroxyhexan-2-one?
The InChIKey is XHRNJZRZXZGBMY-INEUFUBQSA-N. The full InChI is InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h4,6-9,11H,1-3H2/t4-,6-/m1/s1.
What are the key properties of (3R,4R)-1,3,4,6-tetrahydroxyhexan-2-one?
(3R,4R)-1,3,4,6-tetrahydroxyhexan-2-one has a molecular weight of 164.16 g/mol, XLogP of -2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1,3,4,6-tetrahydroxyhexan-2-one is sourced from PubChem (CID 102298631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).