1-[(1R,2R,5S)-2-[(4-bromophenyl)methyl]-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone

C16H19BrO4 — CID 122183187

IUPAC1-[(1R,2R,5S)-2-[(4-bromophenyl)methyl]-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone
SMILESCC(=O)[C@]1(Cc2ccc(Br)cc2)CC[C@]2(C)OO[C@@]1(C)O2
InChIInChI=1S/C16H19BrO4/c1-11(18)16(10-12-4-6-13(17)7-5-12)9-8-14(2)19-15(16,3)21-20-14/h4-7H,8-10H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyIYDAURVJRQPDKP-ARFHVFGLSA-N
MW355.23 g/mol
LogP3.77
Rot. Bonds3

About 1-[(1R,2R,5S)-2-[(4-bromophenyl)methyl]-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone

1-[(1R,2R,5S)-2-[(4-bromophenyl)methyl]-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone (PubChem CID 122183187) has the molecular formula C16H19BrO4 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-[(1R,2R,5S)-2-[(4-bromophenyl)methyl]-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,5S)-2-[(4-bromophenyl)methyl]-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone
PubChem CID122183187
Molecular FormulaC16H19BrO4
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC Name1-[(1R,2R,5S)-2-[(4-bromophenyl)methyl]-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone
SMILESCC(=O)[C@]1(Cc2ccc(Br)cc2)CC[C@]2(C)OO[C@@]1(C)O2
InChIInChI=1S/C16H19BrO4/c1-11(18)16(10-12-4-6-13(17)7-5-12)9-8-14(2)19-15(16,3)21-20-14/h4-7H,8-10H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyIYDAURVJRQPDKP-ARFHVFGLSA-N
XLogP3.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.77
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,2R,5S)-2-[(4-bromophenyl)methyl]-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone?
The IUPAC name of 1-[(1R,2R,5S)-2-[(4-bromophenyl)methyl]-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone (CID 122183187) is 1-[(1R,2R,5S)-2-[(4-bromophenyl)methyl]-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R,5S)-2-[(4-bromophenyl)methyl]-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone?
The canonical SMILES for 1-[(1R,2R,5S)-2-[(4-bromophenyl)methyl]-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone is CC(=O)[C@]1(Cc2ccc(Br)cc2)CC[C@]2(C)OO[C@@]1(C)O2.
What is the InChIKey of 1-[(1R,2R,5S)-2-[(4-bromophenyl)methyl]-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone?
The InChIKey is IYDAURVJRQPDKP-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H19BrO4/c1-11(18)16(10-12-4-6-13(17)7-5-12)9-8-14(2)19-15(16,3)21-20-14/h4-7H,8-10H2,1-3H3/t14-,15+,16+/m0/s1.
What are the key properties of 1-[(1R,2R,5S)-2-[(4-bromophenyl)methyl]-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone?
1-[(1R,2R,5S)-2-[(4-bromophenyl)methyl]-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone has a molecular weight of 355.23 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,5S)-2-[(4-bromophenyl)methyl]-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone is sourced from PubChem (CID 122183187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).