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

C18H22O4 — CID 20736097

IUPAC(5-oxooxolan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1CCC(COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1
InChIInChI=1S/C18H22O4/c19-15-4-3-12(22-15)8-21-18(20)14-7-11-6-13(14)17-10-2-1-9(5-10)16(11)17/h1-2,9-14,16-17H,3-8H2
InChIKeyVTIPMWPPOWNQJJ-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.33
Rot. Bonds3

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

(5-oxooxolan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 20736097) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (5-oxooxolan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(5-oxooxolan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID20736097
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(5-oxooxolan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1CCC(COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1
InChIInChI=1S/C18H22O4/c19-15-4-3-12(22-15)8-21-18(20)14-7-11-6-13(14)17-10-2-1-9(5-10)16(11)17/h1-2,9-14,16-17H,3-8H2
InChIKeyVTIPMWPPOWNQJJ-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.33
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'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxooxolan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (5-oxooxolan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 20736097) is (5-oxooxolan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (5-oxooxolan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (5-oxooxolan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C1CCC(COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1.
What is the InChIKey of (5-oxooxolan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is VTIPMWPPOWNQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c19-15-4-3-12(22-15)8-21-18(20)14-7-11-6-13(14)17-10-2-1-9(5-10)16(11)17/h1-2,9-14,16-17H,3-8H2.
What are the key properties of (5-oxooxolan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(5-oxooxolan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxooxolan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 20736097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).