1-[(1R,2S,5S)-2-benzyl-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone

C16H20O4 — CID 122183179

IUPAC1-[(1R,2S,5S)-2-benzyl-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone
SMILESCC(=O)[C@@]1(Cc2ccccc2)CC[C@]2(C)OO[C@@]1(C)O2
InChIInChI=1S/C16H20O4/c1-12(17)16(11-13-7-5-4-6-8-13)10-9-14(2)18-15(16,3)20-19-14/h4-8H,9-11H2,1-3H3/t14-,15+,16-/m0/s1
InChIKeyAEBHNNJFRJGCTG-XHSDSOJGSA-N
MW276.33 g/mol
LogP3.01
Rot. Bonds3

About 1-[(1R,2S,5S)-2-benzyl-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone

1-[(1R,2S,5S)-2-benzyl-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone (PubChem CID 122183179) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-[(1R,2S,5S)-2-benzyl-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,5S)-2-benzyl-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone
PubChem CID122183179
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-[(1R,2S,5S)-2-benzyl-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone
SMILESCC(=O)[C@@]1(Cc2ccccc2)CC[C@]2(C)OO[C@@]1(C)O2
InChIInChI=1S/C16H20O4/c1-12(17)16(11-13-7-5-4-6-8-13)10-9-14(2)18-15(16,3)20-19-14/h4-8H,9-11H2,1-3H3/t14-,15+,16-/m0/s1
InChIKeyAEBHNNJFRJGCTG-XHSDSOJGSA-N
XLogP3.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5S)-2-benzyl-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone?
The IUPAC name of 1-[(1R,2S,5S)-2-benzyl-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone (CID 122183179) is 1-[(1R,2S,5S)-2-benzyl-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,5S)-2-benzyl-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,5S)-2-benzyl-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone is CC(=O)[C@@]1(Cc2ccccc2)CC[C@]2(C)OO[C@@]1(C)O2.
What is the InChIKey of 1-[(1R,2S,5S)-2-benzyl-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone?
The InChIKey is AEBHNNJFRJGCTG-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H20O4/c1-12(17)16(11-13-7-5-4-6-8-13)10-9-14(2)18-15(16,3)20-19-14/h4-8H,9-11H2,1-3H3/t14-,15+,16-/m0/s1.
What are the key properties of 1-[(1R,2S,5S)-2-benzyl-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone?
1-[(1R,2S,5S)-2-benzyl-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone has a molecular weight of 276.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5S)-2-benzyl-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone is sourced from PubChem (CID 122183179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).