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

C15H24O5 — CID 53305266

IUPAC[(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C15H24O5/c1-5-6-9-18-13-8-7-11(16)12(20-13)10-19-14(17)15(2,3)4/h7-8,12-13H,5-6,9-10H2,1-4H3/t12-,13+/m1/s1
InChIKeyFOYUUWSZYMPBBK-OLZOCXBDSA-N
MW284.35 g/mol
LogP2.24
Rot. Bonds6

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

[(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 53305266) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID53305266
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name[(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C15H24O5/c1-5-6-9-18-13-8-7-11(16)12(20-13)10-19-14(17)15(2,3)4/h7-8,12-13H,5-6,9-10H2,1-4H3/t12-,13+/m1/s1
InChIKeyFOYUUWSZYMPBBK-OLZOCXBDSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,6R)-2-ethoxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 11367256
[(2S,6R)-5-oxo-2-pentoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305269
[(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305270
(2S,6R)-6-(hydroxymethyl)-2-isopropoxy-2H-pyran-5-one
CID 54585249
(2S,6R)-6-(hydroxymethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2H-pyran-5-one
CID 137648350
[(2S,6R)-2-isopropoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 11402978
[(2S,6R)-2-isopentyloxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53249072
[(2S,6R)-2-isopentyloxy-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53249073
[(2R,6S)-4-[(Acetyloxy)methyl]-6-(3-methylbutoxy)-3-oxo-3,6-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate
CID 53304831
(2S,6R)-6-(hydroxymethyl)-2-isobutoxy-2H-pyran-5-one
CID 53305124
(2R,6R)-2-tert-butoxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 53305125
(2S,6R)-6-(hydroxymethyl)-2-isopentyloxy-2H-pyran-5-one
CID 53305127

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate (CID 53305266) is [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is CCCCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1.
What is the InChIKey of [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is FOYUUWSZYMPBBK-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H24O5/c1-5-6-9-18-13-8-7-11(16)12(20-13)10-19-14(17)15(2,3)4/h7-8,12-13H,5-6,9-10H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 284.35 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 53305266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).