2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C72H96O16 — CID 161090012

IUPAC2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1CCCCC(CCOC(=O)C2CC3C=CC2C3)O1.O=C1CCCCC(CCOC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1.O=C1CCCCC(COC(=O)C2CC3C=CC2C3)O1.O=C1CCCCC(COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1
InChIInChI=1S/C21H28O4.C20H26O4.C16H22O4.C15H20O4/c22-18-4-2-1-3-15(25-18)7-8-24-21(23)17-11-14-10-16(17)20-13-6-5-12(9-13)19(14)20;21-17-4-2-1-3-14(24-17)10-23-20(22)16-9-13-8-15(16)19-12-6-5-11(7-12)18(13)19;17-15-4-2-1-3-13(20-15)7-8-19-16(18)14-10-11-5-6-12(14)9-11;16-14-4-2-1-3-12(19-14)9-18-15(17)13-8-10-5-6-11(13)7-10/h5-6,12-17,19-20H,1-4,7-11H2;5-6,11-16,18-19H,1-4,7-10H2;5-6,11-14H,1-4,7-10H2;5-6,10-13H,1-4,7-9H2
InChIKeyUHAUHOCEYYWCHJ-UHFFFAOYSA-N
MW1217.54 g/mol
LogP11.45
Rot. Bonds14

About 2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 161090012) has the molecular formula C72H96O16 and a molecular weight of 1217.54 g/mol. Its IUPAC name is 2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID161090012
Molecular FormulaC72H96O16
Molecular Weight1217.54 g/mol
Exact Mass1216.67
IUPAC Name2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1CCCCC(CCOC(=O)C2CC3C=CC2C3)O1.O=C1CCCCC(CCOC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1.O=C1CCCCC(COC(=O)C2CC3C=CC2C3)O1.O=C1CCCCC(COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1
InChIInChI=1S/C21H28O4.C20H26O4.C16H22O4.C15H20O4/c22-18-4-2-1-3-15(25-18)7-8-24-21(23)17-11-14-10-16(17)20-13-6-5-12(9-13)19(14)20;21-17-4-2-1-3-14(24-17)10-23-20(22)16-9-13-8-15(16)19-12-6-5-11(7-12)18(13)19;17-15-4-2-1-3-13(20-15)7-8-19-16(18)14-10-11-5-6-12(14)9-11;16-14-4-2-1-3-12(19-14)9-18-15(17)13-8-10-5-6-11(13)7-10/h5-6,12-17,19-20H,1-4,7-11H2;5-6,11-16,18-19H,1-4,7-10H2;5-6,11-14H,1-4,7-10H2;5-6,10-13H,1-4,7-9H2
InChIKeyUHAUHOCEYYWCHJ-UHFFFAOYSA-N
XLogP11.45
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.54
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of 2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 161090012) is 2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for 2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for 2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C1CCCCC(CCOC(=O)C2CC3C=CC2C3)O1.O=C1CCCCC(CCOC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1.O=C1CCCCC(COC(=O)C2CC3C=CC2C3)O1.O=C1CCCCC(COC(=O)C2CC3CC2C2C4C=CC(C4)C32)O1.
What is the InChIKey of 2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is UHAUHOCEYYWCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4.C20H26O4.C16H22O4.C15H20O4/c22-18-4-2-1-3-15(25-18)7-8-24-21(23)17-11-14-10-16(17)20-13-6-5-12(9-13)19(14)20;21-17-4-2-1-3-14(24-17)10-23-20(22)16-9-13-8-15(16)19-12-6-5-11(7-12)18(13)19;17-15-4-2-1-3-13(20-15)7-8-19-16(18)14-10-11-5-6-12(14)9-11;16-14-4-2-1-3-12(19-14)9-18-15(17)13-8-10-5-6-11(13)7-10/h5-6,12-17,19-20H,1-4,7-11H2;5-6,11-16,18-19H,1-4,7-10H2;5-6,11-14H,1-4,7-10H2;5-6,10-13H,1-4,7-9H2.
What are the key properties of 2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 1217.54 g/mol, XLogP of 11.45, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxooxepan-2-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;2-(7-oxooxepan-2-yl)ethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;(7-oxooxepan-2-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;(7-oxooxepan-2-yl)methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 161090012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).