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

C16H21BrO7 — CID 11069508

IUPACmethyl (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
SMILESCOC(=O)[C@@]1(C)C[C@H]2C(C3OCCO3)=C(Br)[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C16H21BrO7/c1-15(14(19)20-2)7-8-9(13-23-5-6-24-13)11(17)10(15)12(18)16(8,21-3)22-4/h8,10,13H,5-7H2,1-4H3/t8-,10+,15-/m0/s1
InChIKeyCNNNBLYGUVVQSG-FLBPPNCPSA-N
MW405.24 g/mol
LogP1.40
Rot. Bonds4

About 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

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 (PubChem CID 11069508) has the molecular formula C16H21BrO7 and a molecular weight of 405.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11069508
Molecular FormulaC16H21BrO7
Molecular Weight405.24 g/mol
Exact Mass404.05
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1(C)C[C@H]2C(C3OCCO3)=C(Br)[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C16H21BrO7/c1-15(14(19)20-2)7-8-9(13-23-5-6-24-13)11(17)10(15)12(18)16(8,21-3)22-4/h8,10,13H,5-7H2,1-4H3/t8-,10+,15-/m0/s1
InChIKeyCNNNBLYGUVVQSG-FLBPPNCPSA-N
XLogP1.40
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 51.40
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-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(C)C[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-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is CNNNBLYGUVVQSG-FLBPPNCPSA-N. The full InChI is InChI=1S/C16H21BrO7/c1-15(14(19)20-2)7-8-9(13-23-5-6-24-13)11(17)10(15)12(18)16(8,21-3)22-4/h8,10,13H,5-7H2,1-4H3/t8-,10+,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 405.24 g/mol, XLogP of 1.40, 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-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 11069508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).