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

C12H18O8 — CID 14483165

IUPAC2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
SMILESCC1CC(OC2OC(CO)C(O)C(O)C2O)=CC(=O)O1
InChIInChI=1S/C12H18O8/c1-5-2-6(3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h3,5,7,9-13,15-17H,2,4H2,1H3
InChIKeyVOGIOFXGPGYBDO-UHFFFAOYSA-N
MW290.27 g/mol
LogP-1.98
Rot. Bonds3

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

2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one (PubChem CID 14483165) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is 2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
PubChem CID14483165
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
SMILESCC1CC(OC2OC(CO)C(O)C(O)C2O)=CC(=O)O1
InChIInChI=1S/C12H18O8/c1-5-2-6(3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h3,5,7,9-13,15-17H,2,4H2,1H3
InChIKeyVOGIOFXGPGYBDO-UHFFFAOYSA-N
XLogP-1.98
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-1.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one?
The IUPAC name of 2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one (CID 14483165) is 2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one?
The canonical SMILES for 2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one is CC1CC(OC2OC(CO)C(O)C(O)C2O)=CC(=O)O1.
What is the InChIKey of 2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one?
The InChIKey is VOGIOFXGPGYBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c1-5-2-6(3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h3,5,7,9-13,15-17H,2,4H2,1H3.
What are the key properties of 2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one?
2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one has a molecular weight of 290.27 g/mol, XLogP of -1.98, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 14483165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).