methyl (1S,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 11760971

IUPACmethyl (1S,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-XHNCKOQMSA-N
MW391.21 g/mol
LogP1.01
Rot. Bonds4

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

methyl (1S,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 11760971) has the molecular formula C15H19BrO7 and a molecular weight of 391.21 g/mol. Its IUPAC name is methyl (1S,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 (1S,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID11760971
Molecular FormulaC15H19BrO7
Molecular Weight391.21 g/mol
Exact Mass390.03
IUPAC Namemethyl (1S,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-XHNCKOQMSA-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 (1S,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 (1S,4S)-6-bromo-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134925728
methyl (3S,5S,6S)-5-(bromomethyl)-12,12-dimethoxy-6-methyl-13-oxo-14-oxatetracyclo[7.2.2.13,6.02,8]tetradec-2(8)-ene-10-carboxylate
CID 139249518
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
methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101196031
(1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 10494147
methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10519159
methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10687569
(1S,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 10915754
methyl (1S,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 11069508
(1R,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 101196015
(1S,4R,7R)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 101196016
methyl (1S,2S,4R)-5-bromo-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101196023

Frequently Asked Questions

What is the IUPAC name of methyl (1S,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 (1S,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 11760971) is methyl (1S,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 (1S,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 (1S,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 (1S,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-XHNCKOQMSA-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 (1S,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,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 (1S,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 11760971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).