1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C22H20O4 — CID 102364638

IUPAC1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCOCC12c3ccccc3C(c3ccccc31)C1C(=O)OC(=O)C12C
InChIInChI=1S/C22H20O4/c1-3-25-12-22-15-10-6-4-8-13(15)17(14-9-5-7-11-16(14)22)18-19(23)26-20(24)21(18,22)2/h4-11,17-18H,3,12H2,1-2H3
InChIKeyXLPFBYRKDZJSBS-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.17
Rot. Bonds3

About 1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 102364638) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID102364638
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCOCC12c3ccccc3C(c3ccccc31)C1C(=O)OC(=O)C12C
InChIInChI=1S/C22H20O4/c1-3-25-12-22-15-10-6-4-8-13(15)17(14-9-5-7-11-16(14)22)18-19(23)26-20(24)21(18,22)2/h4-11,17-18H,3,12H2,1-2H3
InChIKeyXLPFBYRKDZJSBS-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione
CID 163051938
(15S,19R)-1-chloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98268526
1-[(1S)-1-phenylmethoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102010030
2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde
CID 102202062
(1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione
CID 98539226
(3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one
CID 11064693
3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one
CID 85385795
(15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98229912
4-(difluoromethoxymethyl)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione
CID 139987069
4-(difluoromethoxy)-5-(2,5-dioxooxolan-3-yl)-5-methyl-4,9b-dihydro-3aH-benzo[e][2]benzofuran-1,3-dione
CID 139987127
2-(ethoxymethyl)-2-methyl-3,4-dihydrochromen-4-amine
CID 114709554
(1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102511150

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 102364638) is 1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCOCC12c3ccccc3C(c3ccccc31)C1C(=O)OC(=O)C12C.
What is the InChIKey of 1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is XLPFBYRKDZJSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c1-3-25-12-22-15-10-6-4-8-13(15)17(14-9-5-7-11-16(14)22)18-19(23)26-20(24)21(18,22)2/h4-11,17-18H,3,12H2,1-2H3.
What are the key properties of 1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 348.40 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-15-methyl-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 102364638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).