3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one

C15H16O8 — CID 15809061

IUPAC3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one
SMILESCCC(c1oc(CO)cc(=O)c1O)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C15H16O8/c1-2-9(14-12(20)10(18)3-7(5-16)22-14)15-13(21)11(19)4-8(6-17)23-15/h3-4,9,16-17,20-21H,2,5-6H2,1H3
InChIKeySZKFFENLXHQQIF-UHFFFAOYSA-N
MW324.29 g/mol
LogP0.53
Rot. Bonds5

About 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one

3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one (PubChem CID 15809061) has the molecular formula C15H16O8 and a molecular weight of 324.29 g/mol. Its IUPAC name is 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one
PubChem CID15809061
Molecular FormulaC15H16O8
Molecular Weight324.29 g/mol
Exact Mass324.08
IUPAC Name3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one
SMILESCCC(c1oc(CO)cc(=O)c1O)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C15H16O8/c1-2-9(14-12(20)10(18)3-7(5-16)22-14)15-13(21)11(19)4-8(6-17)23-15/h3-4,9,16-17,20-21H,2,5-6H2,1H3
InChIKeySZKFFENLXHQQIF-UHFFFAOYSA-N
XLogP0.53
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one (CID 15809061) is 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one is CCC(c1oc(CO)cc(=O)c1O)c1oc(CO)cc(=O)c1O.
What is the InChIKey of 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one?
The InChIKey is SZKFFENLXHQQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O8/c1-2-9(14-12(20)10(18)3-7(5-16)22-14)15-13(21)11(19)4-8(6-17)23-15/h3-4,9,16-17,20-21H,2,5-6H2,1H3.
What are the key properties of 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one?
3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one has a molecular weight of 324.29 g/mol, XLogP of 0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[1-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propyl]-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 15809061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).