6-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyran-5-one

C12H18O9 — CID 100973449

IUPAC6-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyran-5-one
SMILESCC1(O)OCC=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1=O
InChIInChI=1S/C12H18O9/c1-12(18)10(17)5(2-3-19-12)20-11-9(16)8(15)7(14)6(4-13)21-11/h2,6-9,11,13-16,18H,3-4H2,1H3/t6-,7+,8+,9-,11-,12?/m1/s1
InChIKeyRTVMLLQXBWGCLC-VBCROBHXSA-N
MW306.27 g/mol
LogP-3.01
Rot. Bonds3

About 6-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyran-5-one

6-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyran-5-one (PubChem CID 100973449) has the molecular formula C12H18O9 and a molecular weight of 306.27 g/mol. Its IUPAC name is 6-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyran-5-one.

Molecular Properties

Compound Name6-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyran-5-one
PubChem CID100973449
Molecular FormulaC12H18O9
Molecular Weight306.27 g/mol
Exact Mass306.10
IUPAC Name6-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyran-5-one
SMILESCC1(O)OCC=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1=O
InChIInChI=1S/C12H18O9/c1-12(18)10(17)5(2-3-19-12)20-11-9(16)8(15)7(14)6(4-13)21-11/h2,6-9,11,13-16,18H,3-4H2,1H3/t6-,7+,8+,9-,11-,12?/m1/s1
InChIKeyRTVMLLQXBWGCLC-VBCROBHXSA-N
XLogP-3.01
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 5-3.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyran-5-one?
The IUPAC name of 6-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyran-5-one (CID 100973449) is 6-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyran-5-one.
What is the SMILES notation for 6-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyran-5-one?
The canonical SMILES for 6-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyran-5-one is CC1(O)OCC=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1=O.
What is the InChIKey of 6-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyran-5-one?
The InChIKey is RTVMLLQXBWGCLC-VBCROBHXSA-N. The full InChI is InChI=1S/C12H18O9/c1-12(18)10(17)5(2-3-19-12)20-11-9(16)8(15)7(14)6(4-13)21-11/h2,6-9,11,13-16,18H,3-4H2,1H3/t6-,7+,8+,9-,11-,12?/m1/s1.
What are the key properties of 6-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyran-5-one?
6-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyran-5-one has a molecular weight of 306.27 g/mol, XLogP of -3.01, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyran-5-one is sourced from PubChem (CID 100973449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).