(2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one

C6H10O4 — CID 90657639

IUPAC(2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one
SMILESC[C@@H]1O[C@H](O)[C@H](O)CC1=O
InChIInChI=1S/C6H10O4/c1-3-4(7)2-5(8)6(9)10-3/h3,5-6,8-9H,2H2,1H3/t3-,5+,6-/m0/s1
InChIKeyATPYMFXOZQEWIG-LFRDXLMFSA-N
MW146.14 g/mol
LogP-0.96
Rot. Bonds

About (2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one

(2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one (PubChem CID 90657639) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is (2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one.

Molecular Properties

Compound Name(2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one
PubChem CID90657639
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name(2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one
SMILESC[C@@H]1O[C@H](O)[C@H](O)CC1=O
InChIInChI=1S/C6H10O4/c1-3-4(7)2-5(8)6(9)10-3/h3,5-6,8-9H,2H2,1H3/t3-,5+,6-/m0/s1
InChIKeyATPYMFXOZQEWIG-LFRDXLMFSA-N
XLogP-0.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5R)-5-(iodomethyl)-2-methyloxolan-3-one
CID 14780680
5-(aminomethyl)-2-methyloxolan-3-one
CID 163492760
(2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one
CID 131160826
(3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one
CID 129171742
(5S,6S)-5,6-diethyl-2-methyloxan-3-one
CID 59163894
4-hydroxy-3-methyl-2-propan-2-ylcyclopentan-1-one
CID 75089010
(1R,4R,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 70004976
(5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-one
CID 55297835
(5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-one
CID 71311760
6-ethoxy-5-(1-hydroxyethyl)-2-methyloxan-3-one
CID 71380944
5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one
CID 135159867
(2R,3S,6R)-6-methyloxane-2,3-diol
CID 101435128

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one?
The IUPAC name of (2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one (CID 90657639) is (2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one.
What is the SMILES notation for (2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one?
The canonical SMILES for (2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one is C[C@@H]1O[C@H](O)[C@H](O)CC1=O.
What is the InChIKey of (2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one?
The InChIKey is ATPYMFXOZQEWIG-LFRDXLMFSA-N. The full InChI is InChI=1S/C6H10O4/c1-3-4(7)2-5(8)6(9)10-3/h3,5-6,8-9H,2H2,1H3/t3-,5+,6-/m0/s1.
What are the key properties of (2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one?
(2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one has a molecular weight of 146.14 g/mol, XLogP of -0.96, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-5,6-dihydroxy-2-methyloxan-3-one is sourced from PubChem (CID 90657639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).