dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C22H22O8 — CID 98556602

IUPACdimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2([C@]34C=C[C@@H](C3)C(C(=O)OC)=C4C(=O)OC)C=C[C@@H]1C2
InChIInChI=1S/C22H22O8/c1-27-17(23)13-11-5-7-21(9-11,15(13)19(25)29-3)22-8-6-12(10-22)14(18(24)28-2)16(22)20(26)30-4/h5-8,11-12H,9-10H2,1-4H3/t11-,12+,21-,22-/m1/s1
InChIKeyAJJQXGUBIJIMLJ-AENYNOTOSA-N
MW414.41 g/mol
LogP1.42
Rot. Bonds5

About dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 98556602) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID98556602
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Namedimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2([C@]34C=C[C@@H](C3)C(C(=O)OC)=C4C(=O)OC)C=C[C@@H]1C2
InChIInChI=1S/C22H22O8/c1-27-17(23)13-11-5-7-21(9-11,15(13)19(25)29-3)22-8-6-12(10-22)14(18(24)28-2)16(22)20(26)30-4/h5-8,11-12H,9-10H2,1-4H3/t11-,12+,21-,22-/m1/s1
InChIKeyAJJQXGUBIJIMLJ-AENYNOTOSA-N
XLogP1.42
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,2R,5R,9S)-12-(dicyanomethylidene)-8,8-dimethyltetracyclo[7.3.2.12,5.02,7]pentadeca-3,6,10,13-tetraene-3,4-dicarboxylate
CID 10341045
dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 71560346
dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate
CID 596148
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
dimethyl (1S,4R)-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11681124
dimethyl 5-hydroxy-4-oxobicyclo[3.2.2]nona-2,6,8-triene-6,7-dicarboxylate
CID 134859462
dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate
CID 101269112
dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 124541983
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11823946
tetramethyl tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,10,11,12-tetracarboxylate
CID 14786939
tetramethyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate
CID 117071054

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 98556602) is dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2([C@]34C=C[C@@H](C3)C(C(=O)OC)=C4C(=O)OC)C=C[C@@H]1C2.
What is the InChIKey of dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is AJJQXGUBIJIMLJ-AENYNOTOSA-N. The full InChI is InChI=1S/C22H22O8/c1-27-17(23)13-11-5-7-21(9-11,15(13)19(25)29-3)22-8-6-12(10-22)14(18(24)28-2)16(22)20(26)30-4/h5-8,11-12H,9-10H2,1-4H3/t11-,12+,21-,22-/m1/s1.
What are the key properties of dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 414.41 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4R)-1-[(1R,4S)-2,3-bis(methoxycarbonyl)-1-bicyclo[2.2.1]hepta-2,5-dienyl]bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 98556602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).