bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene

C32H42O2 — CID 170852072

IUPACbicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=CC2C3C=CC(C3)C2C1.C1=CC2CCC1C2.COC(=O)C1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H20O2.C10H12.C7H10/c1-15(14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-7-4-3-6(1)5-7/h3-4,8-13H,5-7H2,1-2H3;1-2,4-5,7-10H,3,6H2;1-2,6-7H,3-5H2
InChIKeyMWUILNNGDCUFOO-UHFFFAOYSA-N
MW458.69 g/mol
LogP7.00
Rot. Bonds1

About bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene

bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 170852072) has the molecular formula C32H42O2 and a molecular weight of 458.69 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID170852072
Molecular FormulaC32H42O2
Molecular Weight458.69 g/mol
Exact Mass458.32
IUPAC Namebicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=CC2C3C=CC(C3)C2C1.C1=CC2CCC1C2.COC(=O)C1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H20O2.C10H12.C7H10/c1-15(14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-7-4-3-6(1)5-7/h3-4,8-13H,5-7H2,1-2H3;1-2,4-5,7-10H,3,6H2;1-2,6-7H,3-5H2
InChIKeyMWUILNNGDCUFOO-UHFFFAOYSA-N
XLogP7.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene (CID 170852072) is bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene is C1=CC2C3C=CC(C3)C2C1.C1=CC2CCC1C2.COC(=O)C1(C)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is MWUILNNGDCUFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2.C10H12.C7H10/c1-15(14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-7-4-3-6(1)5-7/h3-4,8-13H,5-7H2,1-2H3;1-2,4-5,7-10H,3,6H2;1-2,6-7H,3-5H2.
What are the key properties of bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene?
bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 458.69 g/mol, XLogP of 7.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;tricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 170852072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).