[(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate

C16H24O6 — CID 10543116

IUPAC[(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1CC(=O)C(OC(=O)C(C)(C)C)=CO1
InChIInChI=1S/C16H24O6/c1-15(2,3)13(18)21-8-10-7-11(17)12(9-20-10)22-14(19)16(4,5)6/h9-10H,7-8H2,1-6H3/t10-/m0/s1
InChIKeyPSPKMYFTEZFIMP-JTQLQIEISA-N
MW312.36 g/mol
LogP2.36
Rot. Bonds3

About [(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate

[(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10543116) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is [(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10543116
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name[(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1CC(=O)C(OC(=O)C(C)(C)C)=CO1
InChIInChI=1S/C16H24O6/c1-15(2,3)13(18)21-8-10-7-11(17)12(9-20-10)22-14(19)16(4,5)6/h9-10H,7-8H2,1-6H3/t10-/m0/s1
InChIKeyPSPKMYFTEZFIMP-JTQLQIEISA-N
XLogP2.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate (CID 10543116) is [(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H]1CC(=O)C(OC(=O)C(C)(C)C)=CO1.
What is the InChIKey of [(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is PSPKMYFTEZFIMP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H24O6/c1-15(2,3)13(18)21-8-10-7-11(17)12(9-20-10)22-14(19)16(4,5)6/h9-10H,7-8H2,1-6H3/t10-/m0/s1.
What are the key properties of [(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate?
[(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 312.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10543116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).