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

C12H15BrO4 — CID 11023073

IUPAC(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@H]2C=C(Br)[C@@H]1C[C@@H]2C(C)=O
InChIInChI=1S/C12H15BrO4/c1-6(14)7-4-9-10(13)5-8(7)11(15)12(9,16-2)17-3/h5,7-9H,4H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyAUCHXSUIYVGSIB-VGMNWLOBSA-N
MW303.15 g/mol
LogP1.68
Rot. Bonds3

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

(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one (PubChem CID 11023073) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
PubChem CID11023073
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@H]2C=C(Br)[C@@H]1C[C@@H]2C(C)=O
InChIInChI=1S/C12H15BrO4/c1-6(14)7-4-9-10(13)5-8(7)11(15)12(9,16-2)17-3/h5,7-9H,4H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyAUCHXSUIYVGSIB-VGMNWLOBSA-N
XLogP1.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 51.68
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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Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one (CID 11023073) is (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one is COC1(OC)C(=O)[C@H]2C=C(Br)[C@@H]1C[C@@H]2C(C)=O.
What is the InChIKey of (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is AUCHXSUIYVGSIB-VGMNWLOBSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-6(14)7-4-9-10(13)5-8(7)11(15)12(9,16-2)17-3/h5,7-9H,4H2,1-3H3/t7-,8+,9+/m1/s1.
What are the key properties of (1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 303.15 g/mol, XLogP of 1.68, 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-dimethoxybicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 11023073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).