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

C19H24O4 — CID 20736094

IUPAC(6-oxooxan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1CCCC(COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1
InChIInChI=1S/C19H24O4/c20-16-3-1-2-13(23-16)9-22-19(21)15-8-12-7-14(15)18-11-5-4-10(6-11)17(12)18/h4-5,10-15,17-18H,1-3,6-9H2
InChIKeyUTHCUSFNXPCGCG-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.72
Rot. Bonds3

About (6-oxooxan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

(6-oxooxan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 20736094) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (6-oxooxan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(6-oxooxan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID20736094
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(6-oxooxan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1CCCC(COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1
InChIInChI=1S/C19H24O4/c20-16-3-1-2-13(23-16)9-22-19(21)15-8-12-7-14(15)18-11-5-4-10(6-11)17(12)18/h4-5,10-15,17-18H,1-3,6-9H2
InChIKeyUTHCUSFNXPCGCG-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.72
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 (6-oxooxan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (6-oxooxan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 20736094) is (6-oxooxan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (6-oxooxan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (6-oxooxan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C1CCCC(COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1.
What is the InChIKey of (6-oxooxan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is UTHCUSFNXPCGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c20-16-3-1-2-13(23-16)9-22-19(21)15-8-12-7-14(15)18-11-5-4-10(6-11)17(12)18/h4-5,10-15,17-18H,1-3,6-9H2.
What are the key properties of (6-oxooxan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(6-oxooxan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxooxan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 20736094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).