6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one

C21H20O2 — CID 142026078

IUPAC6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one
SMILESCC1=CC(C)(C)CCc2cc3oc(=O)c4ccccc4c3cc21
InChIInChI=1S/C21H20O2/c1-13-12-21(2,3)9-8-14-10-19-18(11-17(13)14)15-6-4-5-7-16(15)20(22)23-19/h4-7,10-12H,8-9H2,1-3H3
InChIKeyUKZSHGPTDCWEMS-UHFFFAOYSA-N
MW304.39 g/mol
LogP5.32
Rot. Bonds

About 6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one

6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one (PubChem CID 142026078) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one.

Molecular Properties

Compound Name6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one
PubChem CID142026078
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one
SMILESCC1=CC(C)(C)CCc2cc3oc(=O)c4ccccc4c3cc21
InChIInChI=1S/C21H20O2/c1-13-12-21(2,3)9-8-14-10-19-18(11-17(13)14)15-6-4-5-7-16(15)20(22)23-19/h4-7,10-12H,8-9H2,1-3H3
InChIKeyUKZSHGPTDCWEMS-UHFFFAOYSA-N
XLogP5.32
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.39
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

naphtho[2,3-c]isochromen-5-one
CID 11379597
3-(methylamino)benzo[d][2]benzoxepine-5,7-dione
CID 141358200
9-methyl-10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one
CID 707799
benzo[d][2]benzoxepine-5,7-dione;ethane
CID 90954476
8,9-dimethyl-2-phenylbenzo[c]chromen-6-one
CID 164686322
3-(2-methylanilino)benzo[c]chromen-6-one
CID 134233643
10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one
CID 707803
1,12-dimethyl-10-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-9-one
CID 90254217
(2R)-2-methyl-2-trimethylsilyloxy-3,4-dihydropyrano[3,2-c]chromen-5-one
CID 139068634
N-(8-methyl-6-oxobenzo[c]chromen-3-yl)methanesulfonamide
CID 167635607
8-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)benzo[c]chromen-6-one
CID 121242345
19,20-dimethyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 154959627

Frequently Asked Questions

What is the IUPAC name of 6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one?
The IUPAC name of 6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one (CID 142026078) is 6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one.
What is the SMILES notation for 6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one?
The canonical SMILES for 6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one is CC1=CC(C)(C)CCc2cc3oc(=O)c4ccccc4c3cc21.
What is the InChIKey of 6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one?
The InChIKey is UKZSHGPTDCWEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2/c1-13-12-21(2,3)9-8-14-10-19-18(11-17(13)14)15-6-4-5-7-16(15)20(22)23-19/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of 6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one?
6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one has a molecular weight of 304.39 g/mol, XLogP of 5.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,8-trimethyl-19-oxatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),2,7,9,12,14,16-heptaen-18-one is sourced from PubChem (CID 142026078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).