methyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate

C14H15BrO2S2 — CID 99723067

IUPACmethyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate
SMILESCOC(=O)C12C3[C@@H]4[C@H]1C1CC5(SCCS5)C4(Br)[C@H]3[C@H]12
InChIInChI=1S/C14H15BrO2S2/c1-17-11(16)13-6-5-4-12(18-2-3-19-12)14(15)9(6)8(13)10(14)7(5)13/h5-10H,2-4H2,1H3/t5?,6-,7+,8?,9-,10-,13?,14?/m0/s1
InChIKeyQXEYKUYDOGJKCT-AEICMFGUSA-N
MW359.31 g/mol
LogP2.61
Rot. Bonds1

About methyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate

methyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate (PubChem CID 99723067) has the molecular formula C14H15BrO2S2 and a molecular weight of 359.31 g/mol. Its IUPAC name is methyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate.

Molecular Properties

Compound Namemethyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate
PubChem CID99723067
Molecular FormulaC14H15BrO2S2
Molecular Weight359.31 g/mol
Exact Mass357.97
IUPAC Namemethyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate
SMILESCOC(=O)C12C3[C@@H]4[C@H]1C1CC5(SCCS5)C4(Br)[C@H]3[C@H]12
InChIInChI=1S/C14H15BrO2S2/c1-17-11(16)13-6-5-4-12(18-2-3-19-12)14(15)9(6)8(13)10(14)7(5)13/h5-10H,2-4H2,1H3/t5?,6-,7+,8?,9-,10-,13?,14?/m0/s1
InChIKeyQXEYKUYDOGJKCT-AEICMFGUSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate with MolForge

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Related Compounds

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methyl prismane-1-carboxylate
CID 102022545
methyl 4-(aminomethyl)cubane-1-carboxylate
CID 59460933
methyl 4-(trifluoromethyl)cubane-1-carboxylate
CID 155982311
methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
CID 23228581
methyl tetracyclo[3.3.0.02,4.03,6]oct-7-ene-4-carboxylate
CID 568595
methyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate
CID 71663463
methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
CID 177456125
methyl 4-isocyanatocubane-1-carboxylate
CID 165344239
methyl 4-(2-oxoethyl)cubane-1-carboxylate
CID 22678870
dimethyl 8,19-diacetyloxy-9,18-dibromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
CID 10628018
dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate
CID 53375881

Frequently Asked Questions

What is the IUPAC name of methyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate?
The IUPAC name of methyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate (CID 99723067) is methyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate.
What is the SMILES notation for methyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate?
The canonical SMILES for methyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate is COC(=O)C12C3[C@@H]4[C@H]1C1CC5(SCCS5)C4(Br)[C@H]3[C@H]12.
What is the InChIKey of methyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate?
The InChIKey is QXEYKUYDOGJKCT-AEICMFGUSA-N. The full InChI is InChI=1S/C14H15BrO2S2/c1-17-11(16)13-6-5-4-12(18-2-3-19-12)14(15)9(6)8(13)10(14)7(5)13/h5-10H,2-4H2,1H3/t5?,6-,7+,8?,9-,10-,13?,14?/m0/s1.
What are the key properties of methyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate?
methyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate has a molecular weight of 359.31 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'S,3'S,6'S,7'R)-1'-bromospiro[1,3-dithiolane-2,10'-pentacyclo[4.4.0.02,5.03,8.04,7]decane]-4'-carboxylate is sourced from PubChem (CID 99723067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).