(1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

C8H7BrO5 — CID 98102783

IUPAC(1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2O[C@H]3[C@@H](OC(=O)[C@@H]31)[C@H]2Br
InChIInChI=1S/C8H7BrO5/c9-3-4-1(7(10)11)2-5(13-4)6(3)14-8(2)12/h1-6H,(H,10,11)/t1-,2+,3-,4+,5+,6-/m0/s1
InChIKeyBQMKEGIYBFPWOU-PYAXOIPSSA-N
MW263.04 g/mol
LogP-0.23
Rot. Bonds1

About (1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

(1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (PubChem CID 98102783) has the molecular formula C8H7BrO5 and a molecular weight of 263.04 g/mol. Its IUPAC name is (1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
PubChem CID98102783
Molecular FormulaC8H7BrO5
Molecular Weight263.04 g/mol
Exact Mass261.95
IUPAC Name(1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2O[C@H]3[C@@H](OC(=O)[C@@H]31)[C@H]2Br
InChIInChI=1S/C8H7BrO5/c9-3-4-1(7(10)11)2-5(13-4)6(3)14-8(2)12/h1-6H,(H,10,11)/t1-,2+,3-,4+,5+,6-/m0/s1
InChIKeyBQMKEGIYBFPWOU-PYAXOIPSSA-N
XLogP-0.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.04
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The IUPAC name of (1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (CID 98102783) is (1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The canonical SMILES for (1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is O=C(O)[C@@H]1[C@H]2O[C@H]3[C@@H](OC(=O)[C@@H]31)[C@H]2Br.
What is the InChIKey of (1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The InChIKey is BQMKEGIYBFPWOU-PYAXOIPSSA-N. The full InChI is InChI=1S/C8H7BrO5/c9-3-4-1(7(10)11)2-5(13-4)6(3)14-8(2)12/h1-6H,(H,10,11)/t1-,2+,3-,4+,5+,6-/m0/s1.
What are the key properties of (1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
(1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid has a molecular weight of 263.04 g/mol, XLogP of -0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6R,7R,9S)-2-bromo-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is sourced from PubChem (CID 98102783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).