[(2S,6R)-4-(hydroxymethyl)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

C13H20O6 — CID 101471433

IUPAC[(2S,6R)-4-(hydroxymethyl)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1C=C(CO)C(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C13H20O6/c1-13(2,3)12(16)18-7-9-11(15)8(6-14)5-10(17-4)19-9/h5,9-10,14H,6-7H2,1-4H3/t9-,10+/m1/s1
InChIKeyDHKOFGWPBUNUJL-ZJUUUORDSA-N
MW272.30 g/mol
LogP0.43
Rot. Bonds4

About [(2S,6R)-4-(hydroxymethyl)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

[(2S,6R)-4-(hydroxymethyl)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101471433) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(2S,6R)-4-(hydroxymethyl)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,6R)-4-(hydroxymethyl)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID101471433
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[(2S,6R)-4-(hydroxymethyl)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1C=C(CO)C(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C13H20O6/c1-13(2,3)12(16)18-7-9-11(15)8(6-14)5-10(17-4)19-9/h5,9-10,14H,6-7H2,1-4H3/t9-,10+/m1/s1
InChIKeyDHKOFGWPBUNUJL-ZJUUUORDSA-N
XLogP0.43
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-(hydroxymethyl)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,6R)-4-(hydroxymethyl)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (CID 101471433) is [(2S,6R)-4-(hydroxymethyl)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,6R)-4-(hydroxymethyl)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,6R)-4-(hydroxymethyl)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is CO[C@@H]1C=C(CO)C(=O)[C@@H](COC(=O)C(C)(C)C)O1.
What is the InChIKey of [(2S,6R)-4-(hydroxymethyl)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is DHKOFGWPBUNUJL-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H20O6/c1-13(2,3)12(16)18-7-9-11(15)8(6-14)5-10(17-4)19-9/h5,9-10,14H,6-7H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of [(2S,6R)-4-(hydroxymethyl)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,6R)-4-(hydroxymethyl)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 272.30 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-(hydroxymethyl)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101471433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).