[(2S,3R,4R)-4-benzyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate

C16H20O4 — CID 10754927

IUPAC[(2S,3R,4R)-4-benzyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H20O4/c1-10(2)15(17)20-14-11(3)19-16(18)13(14)9-12-7-5-4-6-8-12/h4-8,10-11,13-14H,9H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyYUJNBEBWSKQCOY-YUTCNCBUSA-N
MW276.33 g/mol
LogP2.36
Rot. Bonds4

About [(2S,3R,4R)-4-benzyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate

[(2S,3R,4R)-4-benzyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate (PubChem CID 10754927) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is [(2S,3R,4R)-4-benzyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4R)-4-benzyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate
PubChem CID10754927
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name[(2S,3R,4R)-4-benzyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H20O4/c1-10(2)15(17)20-14-11(3)19-16(18)13(14)9-12-7-5-4-6-8-12/h4-8,10-11,13-14H,9H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyYUJNBEBWSKQCOY-YUTCNCBUSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-benzyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2S,3R,4R)-4-benzyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate (CID 10754927) is [(2S,3R,4R)-4-benzyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2S,3R,4R)-4-benzyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2S,3R,4R)-4-benzyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of [(2S,3R,4R)-4-benzyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate?
The InChIKey is YUJNBEBWSKQCOY-YUTCNCBUSA-N. The full InChI is InChI=1S/C16H20O4/c1-10(2)15(17)20-14-11(3)19-16(18)13(14)9-12-7-5-4-6-8-12/h4-8,10-11,13-14H,9H2,1-3H3/t11-,13+,14-/m0/s1.
What are the key properties of [(2S,3R,4R)-4-benzyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate?
[(2S,3R,4R)-4-benzyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate has a molecular weight of 276.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4-benzyl-2-methyl-5-oxooxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 10754927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).