methyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate

C21H24Br2O3 — CID 124920508

IUPACmethyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate
SMILESCOC(=O)[C@@]12C(=O)[C@@H]3[C@H]4[C@H]([C@H]5[C@@H]3[C@@H]3CC[C@H](Br)[C@@H]3[C@@H]51)[C@@H]2[C@@H]1CC[C@@H](Br)[C@H]14
InChIInChI=1S/C21H24Br2O3/c1-26-20(25)21-17-7-3-5-8(22)10(7)13-15(17)14-12(16(13)19(21)24)6-2-4-9(23)11(6)18(14)21/h6-18H,2-5H2,1H3/t6-,7-,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18+,21-/m1/s1
InChIKeyBOWBYLVCHPOQNM-TYJKHNQPSA-N
MW484.23 g/mol
LogP3.68
Rot. Bonds1

About methyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate

methyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate (PubChem CID 124920508) has the molecular formula C21H24Br2O3 and a molecular weight of 484.23 g/mol. Its IUPAC name is methyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate
PubChem CID124920508
Molecular FormulaC21H24Br2O3
Molecular Weight484.23 g/mol
Exact Mass482.01
IUPAC Namemethyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate
SMILESCOC(=O)[C@@]12C(=O)[C@@H]3[C@H]4[C@H]([C@H]5[C@@H]3[C@@H]3CC[C@H](Br)[C@@H]3[C@@H]51)[C@@H]2[C@@H]1CC[C@@H](Br)[C@H]14
InChIInChI=1S/C21H24Br2O3/c1-26-20(25)21-17-7-3-5-8(22)10(7)13-15(17)14-12(16(13)19(21)24)6-2-4-9(23)11(6)18(14)21/h6-18H,2-5H2,1H3/t6-,7-,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18+,21-/m1/s1
InChIKeyBOWBYLVCHPOQNM-TYJKHNQPSA-N
XLogP3.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.23
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate with MolForge

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Related Compounds

methyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate
CID 125036286
methyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate
CID 54458575
methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate
CID 98558216
dimethyl (1S,2R,3R,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556560
dimethyl (1R,2S,3S,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 124794084
methyl (6R)-8-oxotricyclo[4.3.0.02,9]nonane-9-carboxylate
CID 102192950
methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
CID 10560113
dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556575
tetramethyl tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,10,11,12-tetracarboxylate
CID 14786939
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate
CID 11788632
methyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate
CID 102508654

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate (CID 124920508) is methyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate is COC(=O)[C@@]12C(=O)[C@@H]3[C@H]4[C@H]([C@H]5[C@@H]3[C@@H]3CC[C@H](Br)[C@@H]3[C@@H]51)[C@@H]2[C@@H]1CC[C@@H](Br)[C@H]14.
What is the InChIKey of methyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate?
The InChIKey is BOWBYLVCHPOQNM-TYJKHNQPSA-N. The full InChI is InChI=1S/C21H24Br2O3/c1-26-20(25)21-17-7-3-5-8(22)10(7)13-15(17)14-12(16(13)19(21)24)6-2-4-9(23)11(6)18(14)21/h6-18H,2-5H2,1H3/t6-,7-,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18+,21-/m1/s1.
What are the key properties of methyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate?
methyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate has a molecular weight of 484.23 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate is sourced from PubChem (CID 124920508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).