methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

C13H17BrO5 — CID 101196023

IUPACmethyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(Br)=C(C)[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C13H17BrO5/c1-6-9-7(12(16)17-2)5-8(10(6)14)13(18-3,19-4)11(9)15/h7-9H,5H2,1-4H3/t7-,8-,9+/m0/s1
InChIKeyVFIHQQBJCMMFRW-XHNCKOQMSA-N
MW333.18 g/mol
LogP1.65
Rot. Bonds3

About methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 101196023) has the molecular formula C13H17BrO5 and a molecular weight of 333.18 g/mol. Its IUPAC name is methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID101196023
Molecular FormulaC13H17BrO5
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC Namemethyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(Br)=C(C)[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C13H17BrO5/c1-6-9-7(12(16)17-2)5-8(10(6)14)13(18-3,19-4)11(9)15/h7-9H,5H2,1-4H3/t7-,8-,9+/m0/s1
InChIKeyVFIHQQBJCMMFRW-XHNCKOQMSA-N
XLogP1.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 101196023) is methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@H]1C[C@H]2C(Br)=C(C)[C@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is VFIHQQBJCMMFRW-XHNCKOQMSA-N. The full InChI is InChI=1S/C13H17BrO5/c1-6-9-7(12(16)17-2)5-8(10(6)14)13(18-3,19-4)11(9)15/h7-9H,5H2,1-4H3/t7-,8-,9+/m0/s1.
What are the key properties of methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 333.18 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 101196023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).