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

C21H32O6 — CID 101419793

IUPAC[(2S,3R)-2-cyclopentyl-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](C2CCCC2)O1
InChIInChI=1S/C21H32O6/c1-20(2,3)18(23)25-12-14-11-15(22)17(27-19(24)21(4,5)6)16(26-14)13-9-7-8-10-13/h11,13,16-17H,7-10,12H2,1-6H3/t16-,17-/m0/s1
InChIKeyKRZHPPXTHXLZET-IRXDYDNUSA-N
MW380.48 g/mol
LogP3.58
Rot. Bonds4

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

[(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101419793) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID101419793
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name[(2S,3R)-2-cyclopentyl-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](C2CCCC2)O1
InChIInChI=1S/C21H32O6/c1-20(2,3)18(23)25-12-14-11-15(22)17(27-19(24)21(4,5)6)16(26-14)13-9-7-8-10-13/h11,13,16-17H,7-10,12H2,1-6H3/t16-,17-/m0/s1
InChIKeyKRZHPPXTHXLZET-IRXDYDNUSA-N
XLogP3.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate (CID 101419793) is [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R)-2-cyclopentyl-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](C2CCCC2)O1.
What is the InChIKey of [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is KRZHPPXTHXLZET-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H32O6/c1-20(2,3)18(23)25-12-14-11-15(22)17(27-19(24)21(4,5)6)16(26-14)13-9-7-8-10-13/h11,13,16-17H,7-10,12H2,1-6H3/t16-,17-/m0/s1.
What are the key properties of [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate?
[(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 380.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-cyclopentyl-3-(2,2-dimethylpropanoyloxy)-4-oxo-2,3-dihydropyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101419793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).