[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C25H21BrO8 — CID 124579139

IUPAC[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCOc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3[C@H]4C[C@H]5[C@H](OC(=O)[C@@H]53)[C@@H]4Br)cc2)c1
InChIInChI=1S/C25H21BrO8/c1-31-15-4-2-3-13(9-15)23(28)33-14-7-5-12(6-8-14)18(27)11-32-24(29)19-16-10-17-20(19)25(30)34-22(17)21(16)26/h2-9,16-17,19-22H,10-11H2,1H3/t16-,17-,19-,20+,21-,22+/m1/s1
InChIKeyDVDPNSYVEYAFAD-BQAIHONLSA-N
MW529.34 g/mol
LogP3.21
Rot. Bonds7

About [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 124579139) has the molecular formula C25H21BrO8 and a molecular weight of 529.34 g/mol. Its IUPAC name is [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID124579139
Molecular FormulaC25H21BrO8
Molecular Weight529.34 g/mol
Exact Mass528.04
IUPAC Name[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCOc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3[C@H]4C[C@H]5[C@H](OC(=O)[C@@H]53)[C@@H]4Br)cc2)c1
InChIInChI=1S/C25H21BrO8/c1-31-15-4-2-3-13(9-15)23(28)33-14-7-5-12(6-8-14)18(27)11-32-24(29)19-16-10-17-20(19)25(30)34-22(17)21(16)26/h2-9,16-17,19-22H,10-11H2,1H3/t16-,17-,19-,20+,21-,22+/m1/s1
InChIKeyDVDPNSYVEYAFAD-BQAIHONLSA-N
XLogP3.21
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124580824
[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19646018
(1R,2S,3S,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124832705
[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19645997
[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 3-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 19645583
(1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124724504
[4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate
CID 4239385
[4-[2-(3-methoxybenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 1218467
[4-[2-(2,2-diphenylacetyl)oxyacetyl]phenyl] 3-methoxybenzoate
CID 3910563
[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 124720684
[3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 124712931
[3-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 6567218

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 124579139) is [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3[C@H]4C[C@H]5[C@H](OC(=O)[C@@H]53)[C@@H]4Br)cc2)c1.
What is the InChIKey of [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is DVDPNSYVEYAFAD-BQAIHONLSA-N. The full InChI is InChI=1S/C25H21BrO8/c1-31-15-4-2-3-13(9-15)23(28)33-14-7-5-12(6-8-14)18(27)11-32-24(29)19-16-10-17-20(19)25(30)34-22(17)21(16)26/h2-9,16-17,19-22H,10-11H2,1H3/t16-,17-,19-,20+,21-,22+/m1/s1.
What are the key properties of [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 529.34 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 124579139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).