[(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate

C15H24O5 — CID 164685490

IUPAC[(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1=CC(=O)[C@H](O)[C@H](C(C)(C)C)O1
InChIInChI=1S/C15H24O5/c1-14(2,3)12-11(17)10(16)7-9(20-12)8-19-13(18)15(4,5)6/h7,11-12,17H,8H2,1-6H3/t11-,12+/m0/s1
InChIKeyGSXSLXOCULATQQ-NWDGAFQWSA-N
MW284.35 g/mol
LogP1.83
Rot. Bonds2

About [(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate

[(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 164685490) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is [(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID164685490
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name[(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1=CC(=O)[C@H](O)[C@H](C(C)(C)C)O1
InChIInChI=1S/C15H24O5/c1-14(2,3)12-11(17)10(16)7-9(20-12)8-19-13(18)15(4,5)6/h7,11-12,17H,8H2,1-6H3/t11-,12+/m0/s1
InChIKeyGSXSLXOCULATQQ-NWDGAFQWSA-N
XLogP1.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 11983864
[(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 101419791
[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 164685492
[5-Hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate
CID 163036758
[(1R,5R)-5-hydroxy-2,4,4-trimethyl-5-(3-methylbut-2-enoyl)cyclopent-2-en-1-yl] acetate
CID 163036759

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate (CID 164685490) is [(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1=CC(=O)[C@H](O)[C@H](C(C)(C)C)O1.
What is the InChIKey of [(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is GSXSLXOCULATQQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H24O5/c1-14(2,3)12-11(17)10(16)7-9(20-12)8-19-13(18)15(4,5)6/h7,11-12,17H,8H2,1-6H3/t11-,12+/m0/s1.
What are the key properties of [(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 284.35 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 164685490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).