(3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one

C6H12O6 — CID 102063639

IUPAC(3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one
SMILESO=C(CO)[C@H](O)C(O)(CO)CO
InChIInChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h5,7-9,11-12H,1-3H2/t5-/m0/s1
InChIKeyBENOXDOOIIEDRZ-YFKPBYRVSA-N
MW180.16 g/mol
LogP-3.38
Rot. Bonds5

About (3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one

(3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one (PubChem CID 102063639) has the molecular formula C6H12O6 and a molecular weight of 180.16 g/mol. Its IUPAC name is (3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one.

Molecular Properties

Compound Name(3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one
PubChem CID102063639
Molecular FormulaC6H12O6
Molecular Weight180.16 g/mol
Exact Mass180.06
IUPAC Name(3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one
SMILESO=C(CO)[C@H](O)C(O)(CO)CO
InChIInChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h5,7-9,11-12H,1-3H2/t5-/m0/s1
InChIKeyBENOXDOOIIEDRZ-YFKPBYRVSA-N
XLogP-3.38
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-3.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1,3,4,5-tetrahydroxy-4-methylpentan-2-one
CID 130036294
(3R,4R,5S)-1,3,4,5,6-pentahydroxy-5-methylhexan-2-one
CID 102589824
(2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid
CID 71300768
[3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane
CID 157472776
(3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one
CID 101111956
(3R,4S)-1,3,4-trihydroxypentan-2-one
CID 101111958
1,4-dihydroxy-3-methylpentan-2-one
CID 13081578
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716
(2S)-2,4-dihydroxy-3-oxobutanal
CID 46204401
2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid
CID 20669294
(3R,5R)-6-amino-1,3,5-trihydroxy-5-methylhexane-2,4-dione
CID 73357394

Frequently Asked Questions

What is the IUPAC name of (3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one?
The IUPAC name of (3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one (CID 102063639) is (3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one.
What is the SMILES notation for (3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one?
The canonical SMILES for (3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one is O=C(CO)[C@H](O)C(O)(CO)CO.
What is the InChIKey of (3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one?
The InChIKey is BENOXDOOIIEDRZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h5,7-9,11-12H,1-3H2/t5-/m0/s1.
What are the key properties of (3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one?
(3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one has a molecular weight of 180.16 g/mol, XLogP of -3.38, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one is sourced from PubChem (CID 102063639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).