methyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate

C13H17BrO4 — CID 6860848

IUPACmethyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate
SMILESCOC(=O)/C(O)=C1/C(=O)[C@@]2(C)CC[C@@H]1[C@]2(C)CBr
InChIInChI=1S/C13H17BrO4/c1-12-5-4-7(13(12,2)6-14)8(10(12)16)9(15)11(17)18-3/h7,15H,4-6H2,1-3H3/b9-8-/t7-,12+,13-/m0/s1
InChIKeyVWPNDMWKMFEUNP-BGOAKLSSSA-N
MW317.18 g/mol
LogP2.37
Rot. Bonds2

About methyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate

methyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate (PubChem CID 6860848) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is methyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate
PubChem CID6860848
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Namemethyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate
SMILESCOC(=O)/C(O)=C1/C(=O)[C@@]2(C)CC[C@@H]1[C@]2(C)CBr
InChIInChI=1S/C13H17BrO4/c1-12-5-4-7(13(12,2)6-14)8(10(12)16)9(15)11(17)18-3/h7,15H,4-6H2,1-3H3/b9-8-/t7-,12+,13-/m0/s1
InChIKeyVWPNDMWKMFEUNP-BGOAKLSSSA-N
XLogP2.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate?
The IUPAC name of methyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate (CID 6860848) is methyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate.
What is the SMILES notation for methyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate?
The canonical SMILES for methyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate is COC(=O)/C(O)=C1/C(=O)[C@@]2(C)CC[C@@H]1[C@]2(C)CBr.
What is the InChIKey of methyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate?
The InChIKey is VWPNDMWKMFEUNP-BGOAKLSSSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-12-5-4-7(13(12,2)6-14)8(10(12)16)9(15)11(17)18-3/h7,15H,4-6H2,1-3H3/b9-8-/t7-,12+,13-/m0/s1.
What are the key properties of methyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate?
methyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate has a molecular weight of 317.18 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate is sourced from PubChem (CID 6860848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).