methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

C15H19BrO7 — CID 101196029

IUPACmethyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(C3OCCO3)=C(Br)[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C15H19BrO7/c1-19-13(18)7-6-8-10(14-22-4-5-23-14)11(16)9(7)12(17)15(8,20-2)21-3/h7-9,14H,4-6H2,1-3H3/t7-,8-,9-/m0/s1
InChIKeyDDSKRCVEBWKMNR-CIUDSAMLSA-N
MW391.21 g/mol
LogP1.01
Rot. Bonds4

About methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 101196029) has the molecular formula C15H19BrO7 and a molecular weight of 391.21 g/mol. Its IUPAC name is methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID101196029
Molecular FormulaC15H19BrO7
Molecular Weight391.21 g/mol
Exact Mass390.03
IUPAC Namemethyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(C3OCCO3)=C(Br)[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C15H19BrO7/c1-19-13(18)7-6-8-10(14-22-4-5-23-14)11(16)9(7)12(17)15(8,20-2)21-3/h7-9,14H,4-6H2,1-3H3/t7-,8-,9-/m0/s1
InChIKeyDDSKRCVEBWKMNR-CIUDSAMLSA-N
XLogP1.01
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101401915
(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 11023073
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 1,3-dioxolane-2-carboxylate
CID 11815392
methyl (2S,3S,5S)-2,5-dimethoxyoxolane-3-carboxylate
CID 99373377
methyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 132567804
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate
CID 124563040
tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate
CID 10691288
tetramethyl 11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate
CID 14784377
methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate
CID 133061492

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 101196029) is methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@H]1C[C@H]2C(C3OCCO3)=C(Br)[C@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is DDSKRCVEBWKMNR-CIUDSAMLSA-N. The full InChI is InChI=1S/C15H19BrO7/c1-19-13(18)7-6-8-10(14-22-4-5-23-14)11(16)9(7)12(17)15(8,20-2)21-3/h7-9,14H,4-6H2,1-3H3/t7-,8-,9-/m0/s1.
What are the key properties of methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 391.21 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 101196029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).