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

C11H13BrO4 — CID 124837487

IUPACethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@H]31)[C@@H]2Br
InChIInChI=1S/C11H13BrO4/c1-2-15-10(13)6-4-3-5-7(6)11(14)16-9(5)8(4)12/h4-9H,2-3H2,1H3/t4-,5-,6-,7-,8-,9+/m1/s1
InChIKeyUNAVIWIODDXNOP-MVEQLIQHSA-N
MW289.13 g/mol
LogP1.12
Rot. Bonds2

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

ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 124837487) has the molecular formula C11H13BrO4 and a molecular weight of 289.13 g/mol. Its IUPAC name is ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID124837487
Molecular FormulaC11H13BrO4
Molecular Weight289.13 g/mol
Exact Mass288.00
IUPAC Nameethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@H]31)[C@@H]2Br
InChIInChI=1S/C11H13BrO4/c1-2-15-10(13)6-4-3-5-7(6)11(14)16-9(5)8(4)12/h4-9H,2-3H2,1H3/t4-,5-,6-,7-,8-,9+/m1/s1
InChIKeyUNAVIWIODDXNOP-MVEQLIQHSA-N
XLogP1.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98042923
(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 124540963
ethyl 2-(1-hydroxy-2-iodobutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 129121513
ethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 43883164
[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
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124719131
(1S,2R,3S,6S,7R,9S)-2-bromo-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98178188
2-bromo-9-(piperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 4895503
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-bromo-3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715680
methoxymethyl 5-oxo-2-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 147501278
CID 163804710
CID 163804710
[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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 124837487) is ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCOC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@H]31)[C@@H]2Br.
What is the InChIKey of ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is UNAVIWIODDXNOP-MVEQLIQHSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-2-15-10(13)6-4-3-5-7(6)11(14)16-9(5)8(4)12/h4-9H,2-3H2,1H3/t4-,5-,6-,7-,8-,9+/m1/s1.
What are the key properties of ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 289.13 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 124837487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).