2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C20H26O4 — CID 20736117

IUPAC2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)C1CCC(=O)O1
InChIInChI=1S/C20H26O4/c1-20(2,15-5-6-16(21)23-15)24-19(22)14-9-12-8-13(14)18-11-4-3-10(7-11)17(12)18/h3-4,10-15,17-18H,5-9H2,1-2H3
InChIKeyIRNDYYCCOIWWEN-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.11
Rot. Bonds3

About 2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 20736117) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID20736117
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)C1CCC(=O)O1
InChIInChI=1S/C20H26O4/c1-20(2,15-5-6-16(21)23-15)24-19(22)14-9-12-8-13(14)18-11-4-3-10(7-11)17(12)18/h3-4,10-15,17-18H,5-9H2,1-2H3
InChIKeyIRNDYYCCOIWWEN-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(1S,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 141592732
[3,5-Diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 59310483
[3-Acetyloxy-4,4-difluoro-5-methyl-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 89786676
3-[1-(4-Tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)ethyl]oxolan-2-one
CID 18345700
Tert-butyl 4-methyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686336
Tert-butyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686364
(7-Oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20736091
2-(6-Oxooxan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20736093
(6-Oxooxan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20736094
[2-Hydroxy-3-(5-oxooxolan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20736095
2-(5-Oxooxolan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20736096
(5-Oxooxolan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20736097

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of 2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 20736117) is 2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for 2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for 2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)C1CCC(=O)O1.
What is the InChIKey of 2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is IRNDYYCCOIWWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-20(2,15-5-6-16(21)23-15)24-19(22)14-9-12-8-13(14)18-11-4-3-10(7-11)17(12)18/h3-4,10-15,17-18H,5-9H2,1-2H3.
What are the key properties of 2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 330.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxooxolan-2-yl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 20736117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).