phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C19H16O4 — CID 172700791

IUPACphenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1C2C=CC1C1C3C(=O)C(CC3C(=O)Oc3ccccc3)C21
InChIInChI=1S/C19H16O4/c20-17-10-6-7-11(17)15-14(10)12-8-13(16(15)18(12)21)19(22)23-9-4-2-1-3-5-9/h1-7,10-16H,8H2
InChIKeyCXZFNJCFUTXVLR-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.04
Rot. Bonds2

About phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 172700791) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Namephenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID172700791
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Namephenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C1C2C=CC1C1C3C(=O)C(CC3C(=O)Oc3ccccc3)C21
InChIInChI=1S/C19H16O4/c20-17-10-6-7-11(17)15-14(10)12-8-13(16(15)18(12)21)19(22)23-9-4-2-1-3-5-9/h1-7,10-16H,8H2
InChIKeyCXZFNJCFUTXVLR-UHFFFAOYSA-N
XLogP2.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.04
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172854705
3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172704237
phenyl 2-phenylcyclobutane-1-carboxylate
CID 143786245
9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione
CID 172699559
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593
diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylate
CID 153329333
phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 170698854
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
(4-chlorophenyl) 2-phenylcyclopropane-1-carboxylate
CID 91719094
cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 172694859
1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate
CID 174407037

Frequently Asked Questions

What is the IUPAC name of phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 172700791) is phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C1C2C=CC1C1C3C(=O)C(CC3C(=O)Oc3ccccc3)C21.
What is the InChIKey of phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is CXZFNJCFUTXVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c20-17-10-6-7-11(17)15-14(10)12-8-13(16(15)18(12)21)19(22)23-9-4-2-1-3-5-9/h1-7,10-16H,8H2.
What are the key properties of phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 172700791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).