6,6a,10-trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one

C15H18O3 — CID 102146679

IUPAC6,6a,10-trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one
SMILESCC1=CC(=O)CC2(C)C(C)=C3COCCOC3=C12
InChIInChI=1S/C15H18O3/c1-9-6-11(16)7-15(3)10(2)12-8-17-4-5-18-14(12)13(9)15/h6H,4-5,7-8H2,1-3H3
InChIKeyZNVAGSITWCSNRF-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.54
Rot. Bonds

About 6,6a,10-trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one

6,6a,10-trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one (PubChem CID 102146679) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 6,6a,10-trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one.

Molecular Properties

Compound Name6,6a,10-trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one
PubChem CID102146679
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name6,6a,10-trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one
SMILESCC1=CC(=O)CC2(C)C(C)=C3COCCOC3=C12
InChIInChI=1S/C15H18O3/c1-9-6-11(16)7-15(3)10(2)12-8-17-4-5-18-14(12)13(9)15/h6H,4-5,7-8H2,1-3H3
InChIKeyZNVAGSITWCSNRF-UHFFFAOYSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6a,10-trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one?
The IUPAC name of 6,6a,10-trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one (CID 102146679) is 6,6a,10-trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one.
What is the SMILES notation for 6,6a,10-trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one?
The canonical SMILES for 6,6a,10-trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one is CC1=CC(=O)CC2(C)C(C)=C3COCCOC3=C12.
What is the InChIKey of 6,6a,10-trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one?
The InChIKey is ZNVAGSITWCSNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-9-6-11(16)7-15(3)10(2)12-8-17-4-5-18-14(12)13(9)15/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 6,6a,10-trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one?
6,6a,10-trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one has a molecular weight of 246.31 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6a,10-trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one is sourced from PubChem (CID 102146679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).