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

C21H36O5 — CID 53305271

IUPAC[(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCCCCCCCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C21H36O5/c1-5-6-7-8-9-10-11-12-15-24-19-14-13-17(22)18(26-19)16-25-20(23)21(2,3)4/h13-14,18-19H,5-12,15-16H2,1-4H3/t18-,19+/m1/s1
InChIKeyZLSOGLALNJDSBZ-MOPGFXCFSA-N
MW368.51 g/mol
LogP4.58
Rot. Bonds12

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

[(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 53305271) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID53305271
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name[(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCCCCCCCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C21H36O5/c1-5-6-7-8-9-10-11-12-15-24-19-14-13-17(22)18(26-19)16-25-20(23)21(2,3)4/h13-14,18-19H,5-12,15-16H2,1-4H3/t18-,19+/m1/s1
InChIKeyZLSOGLALNJDSBZ-MOPGFXCFSA-N
XLogP4.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (CID 53305271) is [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is CCCCCCCCCCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1.
What is the InChIKey of [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is ZLSOGLALNJDSBZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H36O5/c1-5-6-7-8-9-10-11-12-15-24-19-14-13-17(22)18(26-19)16-25-20(23)21(2,3)4/h13-14,18-19H,5-12,15-16H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 368.51 g/mol, XLogP of 4.58, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 53305271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).