3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane

C16H24O9 — CID 161179594

IUPAC3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane
SMILESC.C.Cc1oc(CO)cc(=O)c1O.O=c1cc(CO)oc(CO)c1O
InChIInChI=1S/C7H8O5.C7H8O4.2CH4/c8-2-4-1-5(10)7(11)6(3-9)12-4;1-4-7(10)6(9)2-5(3-8)11-4;;/h1,8-9,11H,2-3H2;2,8,10H,3H2,1H3;2*1H4
InChIKeyUSGPHOBVLCBGTB-UHFFFAOYSA-N
MW360.36 g/mol
LogP0.75
Rot. Bonds3

About 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane

3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane (PubChem CID 161179594) has the molecular formula C16H24O9 and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane.

Molecular Properties

Compound Name3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane
PubChem CID161179594
Molecular FormulaC16H24O9
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane
SMILESC.C.Cc1oc(CO)cc(=O)c1O.O=c1cc(CO)oc(CO)c1O
InChIInChI=1S/C7H8O5.C7H8O4.2CH4/c8-2-4-1-5(10)7(11)6(3-9)12-4;1-4-7(10)6(9)2-5(3-8)11-4;;/h1,8-9,11H,2-3H2;2,8,10H,3H2,1H3;2*1H4
InChIKeyUSGPHOBVLCBGTB-UHFFFAOYSA-N
XLogP0.75
TPSA161.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane?
The IUPAC name of 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane (CID 161179594) is 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane.
What is the SMILES notation for 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane?
The canonical SMILES for 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane is C.C.Cc1oc(CO)cc(=O)c1O.O=c1cc(CO)oc(CO)c1O.
What is the InChIKey of 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane?
The InChIKey is USGPHOBVLCBGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5.C7H8O4.2CH4/c8-2-4-1-5(10)7(11)6(3-9)12-4;1-4-7(10)6(9)2-5(3-8)11-4;;/h1,8-9,11H,2-3H2;2,8,10H,3H2,1H3;2*1H4.
What are the key properties of 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane?
3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane has a molecular weight of 360.36 g/mol, XLogP of 0.75, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-methylpyran-4-one;methane is sourced from PubChem (CID 161179594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).