6,18-dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione

C18H18O4 — CID 139828865

IUPAC6,18-dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione
SMILESO=C1OC(=O)C2C3CC(C12)C1C2OC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C18H18O4/c19-17-13-7-4-8(14(13)18(20)22-17)12-11(7)15-9-5-1-2-6(3-5)10(9)16(12)21-15/h1-2,5-16H,3-4H2
InChIKeyOQFKJBQKRNVKTD-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.40
Rot. Bonds

About 6,18-dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione

6,18-dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione (PubChem CID 139828865) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 6,18-dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione.

Molecular Properties

Compound Name6,18-dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione
PubChem CID139828865
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name6,18-dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione
SMILESO=C1OC(=O)C2C3CC(C12)C1C2OC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C18H18O4/c19-17-13-7-4-8(14(13)18(20)22-17)12-11(7)15-9-5-1-2-6(3-5)10(9)16(12)21-15/h1-2,5-16H,3-4H2
InChIKeyOQFKJBQKRNVKTD-UHFFFAOYSA-N
XLogP1.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
CID 139828848
11,15-Dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20686268
Spiro[11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one
CID 20789713
Spiro[11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione
CID 20789714
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 90925353
Methyl 7-oxo-4-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 91449409
1-Cyclohexyl-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-dicarboxylic acid
CID 139828824
Cyclohexyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate
CID 139828834
Tert-butyl 16-methyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylate
CID 139828835
19-Oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carboxylic acid
CID 139828849
2-[10-(Carboxymethyl)-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl]acetic acid
CID 139828857
Tert-butyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
CID 139828864

Frequently Asked Questions

What is the IUPAC name of 6,18-dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione?
The IUPAC name of 6,18-dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione (CID 139828865) is 6,18-dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione.
What is the SMILES notation for 6,18-dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione?
The canonical SMILES for 6,18-dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione is O=C1OC(=O)C2C3CC(C12)C1C2OC(C4C5C=CC(C5)C24)C31.
What is the InChIKey of 6,18-dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione?
The InChIKey is OQFKJBQKRNVKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c19-17-13-7-4-8(14(13)18(20)22-17)12-11(7)15-9-5-1-2-6(3-5)10(9)16(12)21-15/h1-2,5-16H,3-4H2.
What are the key properties of 6,18-dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione?
6,18-dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione has a molecular weight of 298.34 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-dioxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-5,7-dione is sourced from PubChem (CID 139828865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).