[(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate

C15H22O6 — CID 10891854

IUPAC[(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1C=C(OC(=O)C(C)(C)C)C(=O)O1
InChIInChI=1S/C15H22O6/c1-14(2,3)12(17)19-8-9-7-10(11(16)20-9)21-13(18)15(4,5)6/h7,9H,8H2,1-6H3/t9-/m0/s1
InChIKeyMXIYQFRIRIEWQE-VIFPVBQESA-N
MW298.34 g/mol
LogP1.97
Rot. Bonds3

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

[(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10891854) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10891854
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name[(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1C=C(OC(=O)C(C)(C)C)C(=O)O1
InChIInChI=1S/C15H22O6/c1-14(2,3)12(17)19-8-9-7-10(11(16)20-9)21-13(18)15(4,5)6/h7,9H,8H2,1-6H3/t9-/m0/s1
InChIKeyMXIYQFRIRIEWQE-VIFPVBQESA-N
XLogP1.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate (CID 10891854) is [(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H]1C=C(OC(=O)C(C)(C)C)C(=O)O1.
What is the InChIKey of [(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is MXIYQFRIRIEWQE-VIFPVBQESA-N. The full InChI is InChI=1S/C15H22O6/c1-14(2,3)12(17)19-8-9-7-10(11(16)20-9)21-13(18)15(4,5)6/h7,9H,8H2,1-6H3/t9-/m0/s1.
What are the key properties of [(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate?
[(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 298.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10891854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).