(1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one

C9H11BrO3 — CID 11184198

IUPAC(1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@@]1(CBr)C(=O)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H11BrO3/c1-12-9(5-10)7(11)4-6-2-3-8(9)13-6/h2-3,6,8H,4-5H2,1H3/t6-,8+,9+/m1/s1
InChIKeyIYYXNJGFCLFZAP-YEPSODPASA-N
MW247.09 g/mol
LogP1.06
Rot. Bonds2

About (1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11184198) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is (1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11184198
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Name(1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@@]1(CBr)C(=O)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H11BrO3/c1-12-9(5-10)7(11)4-6-2-3-8(9)13-6/h2-3,6,8H,4-5H2,1H3/t6-,8+,9+/m1/s1
InChIKeyIYYXNJGFCLFZAP-YEPSODPASA-N
XLogP1.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Related Compounds

2-(Bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 85427723
(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887700
(1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134970053
2-Methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 15479694
Fghfqaionfdxij-dtlfhodzsa-
CID 21575728
Fghfqaionfdxij-mhsyxaovsa-
CID 21575729
Ixdyywwpvlgtiy-xhnckoqmsa-
CID 21575730
2-Methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 14169621
(1R,2S,5R)-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11008302
(1R,2S,4S,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11830057
(1R,4S,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12111046
(1R,2S,4R,5S)-4-methoxy-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13167297

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11184198) is (1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one is CO[C@@]1(CBr)C(=O)C[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is IYYXNJGFCLFZAP-YEPSODPASA-N. The full InChI is InChI=1S/C9H11BrO3/c1-12-9(5-10)7(11)4-6-2-3-8(9)13-6/h2-3,6,8H,4-5H2,1H3/t6-,8+,9+/m1/s1.
What are the key properties of (1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 247.09 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-(bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11184198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).