6,7a,11-trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione

C16H18O4 — CID 134972711

IUPAC6,7a,11-trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione
SMILESCC1=CC(=O)CC2(C)C(=O)C(C)=C3COCCOC3=C12
InChIInChI=1S/C16H18O4/c1-9-6-11(17)7-16(3)13(9)14-12(10(2)15(16)18)8-19-4-5-20-14/h6H,4-5,7-8H2,1-3H3
InChIKeyBJZNXRLQZRARKF-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.11
Rot. Bonds

About 6,7a,11-trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione

6,7a,11-trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione (PubChem CID 134972711) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 6,7a,11-trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione.

Molecular Properties

Compound Name6,7a,11-trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione
PubChem CID134972711
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name6,7a,11-trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione
SMILESCC1=CC(=O)CC2(C)C(=O)C(C)=C3COCCOC3=C12
InChIInChI=1S/C16H18O4/c1-9-6-11(17)7-16(3)13(9)14-12(10(2)15(16)18)8-19-4-5-20-14/h6H,4-5,7-8H2,1-3H3
InChIKeyBJZNXRLQZRARKF-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5a,9-trimethyl-3,6-dihydro-2H-benzo[g][1]benzofuran-5,7-dione
CID 11746865
6,6a,10-Trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one
CID 102146679
5,6a,10-Trimethyl-2,3,4,7-tetrahydrobenzo[h]chromene-6,8-dione
CID 134972626
6,7a,11-trimethyl-3,4,5,8-tetrahydro-2H-benzo[i][1]benzoxepine-7,9-dione
CID 134973735

Frequently Asked Questions

What is the IUPAC name of 6,7a,11-trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione?
The IUPAC name of 6,7a,11-trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione (CID 134972711) is 6,7a,11-trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione.
What is the SMILES notation for 6,7a,11-trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione?
The canonical SMILES for 6,7a,11-trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione is CC1=CC(=O)CC2(C)C(=O)C(C)=C3COCCOC3=C12.
What is the InChIKey of 6,7a,11-trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione?
The InChIKey is BJZNXRLQZRARKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-9-6-11(17)7-16(3)13(9)14-12(10(2)15(16)18)8-19-4-5-20-14/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 6,7a,11-trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione?
6,7a,11-trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione has a molecular weight of 274.32 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7a,11-trimethyl-2,3,5,8-tetrahydrobenzo[i][1,4]benzodioxepine-7,9-dione is sourced from PubChem (CID 134972711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).