methyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate

C22H26O6 — CID 91449409

IUPACmethyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1CC(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)C2CC1C(=O)O2
InChIInChI=1S/C22H26O6/c1-26-20(23)14-7-16(17-8-15(14)22(25)28-17)27-21(24)13-6-11-5-12(13)19-10-3-2-9(4-10)18(11)19/h2-3,9-19H,4-8H2,1H3
InChIKeySVDMKZXXZCNSKE-UHFFFAOYSA-N
MW386.44 g/mol
LogP2.12
Rot. Bonds3

About methyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate

methyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 91449409) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is methyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID91449409
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Namemethyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1CC(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)C2CC1C(=O)O2
InChIInChI=1S/C22H26O6/c1-26-20(23)14-7-16(17-8-15(14)22(25)28-17)27-21(24)13-6-11-5-12(13)19-10-3-2-9(4-10)18(11)19/h2-3,9-19H,4-8H2,1H3
InChIKeySVDMKZXXZCNSKE-UHFFFAOYSA-N
XLogP2.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate (CID 91449409) is methyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1CC(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)C2CC1C(=O)O2.
What is the InChIKey of methyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is SVDMKZXXZCNSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-26-20(23)14-7-16(17-8-15(14)22(25)28-17)27-21(24)13-6-11-5-12(13)19-10-3-2-9(4-10)18(11)19/h2-3,9-19H,4-8H2,1H3.
What are the key properties of methyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 386.44 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 91449409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).