2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one

C12H16O8 — CID 14774602

IUPAC2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one
SMILESCc1occc(=O)c1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3
InChIKeyYGSIRXHFAUFUEJ-UHFFFAOYSA-N
MW288.25 g/mol
LogP-1.87
Rot. Bonds3

About 2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one

2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one (PubChem CID 14774602) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one.

Molecular Properties

Compound Name2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one
PubChem CID14774602
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one
SMILESCc1occc(=O)c1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3
InChIKeyYGSIRXHFAUFUEJ-UHFFFAOYSA-N
XLogP-1.87
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one?
The IUPAC name of 2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one (CID 14774602) is 2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one.
What is the SMILES notation for 2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one?
The canonical SMILES for 2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one is Cc1occc(=O)c1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one?
The InChIKey is YGSIRXHFAUFUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3.
What are the key properties of 2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one?
2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one has a molecular weight of 288.25 g/mol, XLogP of -1.87, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one is sourced from PubChem (CID 14774602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).