[(2S,6R)-4-(hydroxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

C17H28O6 — CID 53304830

IUPAC[(2S,6R)-4-(hydroxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)CCO[C@@H]1C=C(CO)C(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C17H28O6/c1-11(2)6-7-21-14-8-12(9-18)15(19)13(23-14)10-22-16(20)17(3,4)5/h8,11,13-14,18H,6-7,9-10H2,1-5H3/t13-,14+/m1/s1
InChIKeyDKURSMRXQQCPDQ-KGLIPLIRSA-N
MW328.41 g/mol
LogP1.85
Rot. Bonds7

About [(2S,6R)-4-(hydroxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate

[(2S,6R)-4-(hydroxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 53304830) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(2S,6R)-4-(hydroxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,6R)-4-(hydroxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID53304830
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name[(2S,6R)-4-(hydroxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)CCO[C@@H]1C=C(CO)C(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C17H28O6/c1-11(2)6-7-21-14-8-12(9-18)15(19)13(23-14)10-22-16(20)17(3,4)5/h8,11,13-14,18H,6-7,9-10H2,1-5H3/t13-,14+/m1/s1
InChIKeyDKURSMRXQQCPDQ-KGLIPLIRSA-N
XLogP1.85
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.85
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-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,6R)-4-(hydroxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (CID 53304830) is [(2S,6R)-4-(hydroxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,6R)-4-(hydroxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,6R)-4-(hydroxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is CC(C)CCO[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-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is DKURSMRXQQCPDQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H28O6/c1-11(2)6-7-21-14-8-12(9-18)15(19)13(23-14)10-22-16(20)17(3,4)5/h8,11,13-14,18H,6-7,9-10H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of [(2S,6R)-4-(hydroxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,6R)-4-(hydroxymethyl)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 328.41 g/mol, XLogP of 1.85, 7 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-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 53304830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).