6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione

C17H20O3 — CID 134973735

IUPAC6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione
SMILESCC1=CC(=O)CC2(C)C(=O)C(C)=C3CCCCOC3=C12
InChIInChI=1S/C17H20O3/c1-10-8-12(18)9-17(3)14(10)15-13(11(2)16(17)19)6-4-5-7-20-15/h8H,4-7,9H2,1-3H3
InChIKeyMBFGIRYUZDRHJQ-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.27
Rot. Bonds

About 6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione

6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione (PubChem CID 134973735) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione.

Molecular Properties

Compound Name6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione
PubChem CID134973735
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione
SMILESCC1=CC(=O)CC2(C)C(=O)C(C)=C3CCCCOC3=C12
InChIInChI=1S/C17H20O3/c1-10-8-12(18)9-17(3)14(10)15-13(11(2)16(17)19)6-4-5-7-20-15/h8H,4-7,9H2,1-3H3
InChIKeyMBFGIRYUZDRHJQ-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione with MolForge

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Related Compounds

6,7a,11-Trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione
CID 134972711
4,5a,9-trimethyl-3,6-dihydro-2H-benzo[g][1]benzofuran-5,7-dione
CID 11746865
3-(1-Butoxyvinyl)-5,5-dimethylcyclohex-2-enone
CID 34178725
5,5a,9-Trimethyl-3,4,5a,6-tetrahydroindeno[1,2-b]pyran-7(2H)-one
CID 71446239
5,6a,10-Trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione
CID 134972626
6,6a,10-trimethyl-3,4,5,7-tetrahydro-2H-indeno[1,2-b]oxepin-8-one
CID 134973734
3,10-Dimethoxytricyclo[9.4.0.01,6]pentadeca-3,5,8,10,12,14-hexaen-7-one
CID 88287987
(4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione
CID 163680277
8-Methoxy-4a-methyl-3,4,5,6-tetrahydronaphthalen-2-one
CID 10104038
2,7,7-trimethyl-6,8-dihydro-2H-chromen-5-one
CID 12284901
3-(1-Ethoxyethenyl)-5,5-dimethylcyclohex-2-en-1-one
CID 12769013
3,3-dimethyl-4,5,6,7,8,10a-hexahydro-2H-xanthen-1-one
CID 21859262

Frequently Asked Questions

What is the IUPAC name of 6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione?
The IUPAC name of 6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione (CID 134973735) is 6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione.
What is the SMILES notation for 6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione?
The canonical SMILES for 6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione is CC1=CC(=O)CC2(C)C(=O)C(C)=C3CCCCOC3=C12.
What is the InChIKey of 6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione?
The InChIKey is MBFGIRYUZDRHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-10-8-12(18)9-17(3)14(10)15-13(11(2)16(17)19)6-4-5-7-20-15/h8H,4-7,9H2,1-3H3.
What are the key properties of 6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione?
6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione has a molecular weight of 272.34 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione is sourced from PubChem (CID 134973735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).