dimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C21H28Br2O10 — CID 100995509

IUPACdimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)CC[C@]12C(Br)=C(Br)[C@](CCC(=O)OC)([C@H](C(=O)OC)[C@@H]1C(=O)OC)C2(OC)OC
InChIInChI=1S/C21H28Br2O10/c1-28-11(24)7-9-19-13(17(26)30-3)14(18(27)31-4)20(16(23)15(19)22,10-8-12(25)29-2)21(19,32-5)33-6/h13-14H,7-10H2,1-6H3/t13-,14+,19-,20+
InChIKeyCIHYYTOTSINVJN-YKLJGAPNSA-N
MW600.25 g/mol
LogP2.46
Rot. Bonds10

About dimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 100995509) has the molecular formula C21H28Br2O10 and a molecular weight of 600.25 g/mol. Its IUPAC name is dimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID100995509
Molecular FormulaC21H28Br2O10
Molecular Weight600.25 g/mol
Exact Mass598.00
IUPAC Namedimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)CC[C@]12C(Br)=C(Br)[C@](CCC(=O)OC)([C@H](C(=O)OC)[C@@H]1C(=O)OC)C2(OC)OC
InChIInChI=1S/C21H28Br2O10/c1-28-11(24)7-9-19-13(17(26)30-3)14(18(27)31-4)20(16(23)15(19)22,10-8-12(25)29-2)21(19,32-5)33-6/h13-14H,7-10H2,1-6H3/t13-,14+,19-,20+
InChIKeyCIHYYTOTSINVJN-YKLJGAPNSA-N
XLogP2.46
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze dimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,2S,3R,4R)-5,6-dibromo-1-(3-hydroxypropyl)-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 100995508
methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate
CID 79399444
methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate
CID 134094247
methyl 3-[(4R,5R)-2-methyl-4,5-diphenyl-1,3-dioxolan-2-yl]propanoate
CID 10711237
methyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate
CID 23330212
methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate
CID 11008390
methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate
CID 23391669
methyl 3-(4-bromo-3,5-dimethylanilino)propanoate
CID 107573522
methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101485319
cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
CID 177310647
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate
CID 23266537

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 100995509) is dimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)CC[C@]12C(Br)=C(Br)[C@](CCC(=O)OC)([C@H](C(=O)OC)[C@@H]1C(=O)OC)C2(OC)OC.
What is the InChIKey of dimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is CIHYYTOTSINVJN-YKLJGAPNSA-N. The full InChI is InChI=1S/C21H28Br2O10/c1-28-11(24)7-9-19-13(17(26)30-3)14(18(27)31-4)20(16(23)15(19)22,10-8-12(25)29-2)21(19,32-5)33-6/h13-14H,7-10H2,1-6H3/t13-,14+,19-,20+.
What are the key properties of dimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 600.25 g/mol, XLogP of 2.46, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3S,4S)-5,6-dibromo-7,7-dimethoxy-1,4-bis(3-methoxy-3-oxopropyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 100995509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).