(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one

C13H17BrO4 — CID 10860073

IUPAC(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@H]2C(C)=C(Br)[C@@H]1C[C@@H]2C(C)=O
InChIInChI=1S/C13H17BrO4/c1-6-10-8(7(2)15)5-9(11(6)14)13(17-3,18-4)12(10)16/h8-10H,5H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeyBNTXHMIBXYLHRY-UTLUCORTSA-N
MW317.18 g/mol
LogP2.07
Rot. Bonds3

About (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one

(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 10860073) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID10860073
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@H]2C(C)=C(Br)[C@@H]1C[C@@H]2C(C)=O
InChIInChI=1S/C13H17BrO4/c1-6-10-8(7(2)15)5-9(11(6)14)13(17-3,18-4)12(10)16/h8-10H,5H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeyBNTXHMIBXYLHRY-UTLUCORTSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,4S)-6-bromo-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134925728
(1R,4R,7S)-7-acetyl-5-fluoro-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 102278926
methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10925631
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one
CID 11241838
methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 15830508
methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101196012
methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-1,2-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101196020
5-Bromo-8,8-dimethoxy-7-oxo-bicyclo[2.2.2]oct-5-ene-2-carboxylic acid methyl ester
CID 68465190
7-Acetyl-5-bromo-6-propan-2-ylspiro[bicyclo[2.2.2]oct-5-ene-3,5'-oxolane]-2,2'-dione
CID 117997205
methyl (1R,2S,4R)-5-bromo-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10990779
(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 11023073
(1S,3R,6R,7S,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11055288

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one (CID 10860073) is (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one is COC1(OC)C(=O)[C@H]2C(C)=C(Br)[C@@H]1C[C@@H]2C(C)=O.
What is the InChIKey of (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is BNTXHMIBXYLHRY-UTLUCORTSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-6-10-8(7(2)15)5-9(11(6)14)13(17-3,18-4)12(10)16/h8-10H,5H2,1-4H3/t8-,9+,10+/m1/s1.
What are the key properties of (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one?
(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 317.18 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 10860073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).