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

C20H32O6 — CID 11983864

IUPAC[(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1=CC(=O)[C@H](OC(=O)C(C)(C)C)[C@H](C(C)(C)C)O1
InChIInChI=1S/C20H32O6/c1-18(2,3)15-14(26-17(23)20(7,8)9)13(21)10-12(25-15)11-24-16(22)19(4,5)6/h10,14-15H,11H2,1-9H3/t14-,15+/m0/s1
InChIKeyMUHIISOBZHLOTJ-LSDHHAIUSA-N
MW368.47 g/mol
LogP3.43
Rot. Bonds3

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

[(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11983864) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is [(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID11983864
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name[(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1=CC(=O)[C@H](OC(=O)C(C)(C)C)[C@H](C(C)(C)C)O1
InChIInChI=1S/C20H32O6/c1-18(2,3)15-14(26-17(23)20(7,8)9)13(21)10-12(25-15)11-24-16(22)19(4,5)6/h10,14-15H,11H2,1-9H3/t14-,15+/m0/s1
InChIKeyMUHIISOBZHLOTJ-LSDHHAIUSA-N
XLogP3.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2S,3R)-3-hydroxy-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 101419791
[(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 101419793
[(2S,3R)-2-tert-butyl-3-hydroxy-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 164685490
[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
CID 164685492
2,6-di(propan-2-yl)-2,3-dihydropyran-4-one;3,6-di(propan-2-yl)-2H-pyran-5-one
CID 158541928
[(2S,6R)-2-[(4E)-3,3-dimethylhepta-4,6-dienyl]-3-methyl-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 15720525
Ethyl 2-tert-butyl-5-(2-methoxy-2-oxoethoxy)-2,7a-dihydro-1-benzofuran-3-carboxylate
CID 24871116
[(2S,3R)-3-(2,2-dimethylpropanoyloxy)-4-oxo-2-propan-2-yl-3-prop-2-enyl-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 101419795

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate (CID 11983864) is [(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1=CC(=O)[C@H](OC(=O)C(C)(C)C)[C@H](C(C)(C)C)O1.
What is the InChIKey of [(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is MUHIISOBZHLOTJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H32O6/c1-18(2,3)15-14(26-17(23)20(7,8)9)13(21)10-12(25-15)11-24-16(22)19(4,5)6/h10,14-15H,11H2,1-9H3/t14-,15+/m0/s1.
What are the key properties of [(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 368.47 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-tert-butyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11983864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).