methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate

C11H15BrO4 — CID 125035398

IUPACmethyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC3(OCCO3)[C@H]1C[C@H]2Br
InChIInChI=1S/C11H15BrO4/c1-14-10(13)9-6-5-11(15-2-3-16-11)7(9)4-8(6)12/h6-9H,2-5H2,1H3/t6-,7-,8+,9+/m0/s1
InChIKeyPEARVLKVUHDRMM-RBXMUDONSA-N
MW291.14 g/mol
LogP1.32
Rot. Bonds1

About methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate

methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate (PubChem CID 125035398) has the molecular formula C11H15BrO4 and a molecular weight of 291.14 g/mol. Its IUPAC name is methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate
PubChem CID125035398
Molecular FormulaC11H15BrO4
Molecular Weight291.14 g/mol
Exact Mass290.02
IUPAC Namemethyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC3(OCCO3)[C@H]1C[C@H]2Br
InChIInChI=1S/C11H15BrO4/c1-14-10(13)9-6-5-11(15-2-3-16-11)7(9)4-8(6)12/h6-9H,2-5H2,1H3/t6-,7-,8+,9+/m0/s1
InChIKeyPEARVLKVUHDRMM-RBXMUDONSA-N
XLogP1.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate with MolForge

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Related Compounds

methyl (1'S,4'R,5'S,7'R)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate
CID 124536792
methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate
CID 118298660
5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid
CID 70196031
(1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid
CID 7057948
methyl (1'R,2'S,4'aS,8'R,8'aS)-8'-[tert-butyl(dimethyl)silyl]oxy-2'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene]-1'-carboxylate
CID 10386176
dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134
dimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate
CID 123457711
methyl (8S,9R)-8-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 163458835
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
methyl 5-hydroxy-1-oxaspiro[3.4]octane-7-carboxylate
CID 164600108

Frequently Asked Questions

What is the IUPAC name of methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate?
The IUPAC name of methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate (CID 125035398) is methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate.
What is the SMILES notation for methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate?
The canonical SMILES for methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate is COC(=O)[C@@H]1[C@H]2CC3(OCCO3)[C@H]1C[C@H]2Br.
What is the InChIKey of methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate?
The InChIKey is PEARVLKVUHDRMM-RBXMUDONSA-N. The full InChI is InChI=1S/C11H15BrO4/c1-14-10(13)9-6-5-11(15-2-3-16-11)7(9)4-8(6)12/h6-9H,2-5H2,1H3/t6-,7-,8+,9+/m0/s1.
What are the key properties of methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate?
methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate has a molecular weight of 291.14 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate is sourced from PubChem (CID 125035398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).