6,6-dimethyl-1-(oxan-2-yloxy)-1H-benzo[e][2]benzofuran-3,9-dione

C19H20O5 — CID 24864956

IUPAC6,6-dimethyl-1-(oxan-2-yloxy)-1H-benzo[e][2]benzofuran-3,9-dione
SMILESCC1(C)C=CC(=O)c2c1ccc1c2C(OC2CCCCO2)OC1=O
InChIInChI=1S/C19H20O5/c1-19(2)9-8-13(20)16-12(19)7-6-11-15(16)18(24-17(11)21)23-14-5-3-4-10-22-14/h6-9,14,18H,3-5,10H2,1-2H3
InChIKeyFTHPEKSTMRTYOH-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.43
Rot. Bonds2

About 6,6-dimethyl-1-(oxan-2-yloxy)-1H-benzo[e][2]benzofuran-3,9-dione

6,6-dimethyl-1-(oxan-2-yloxy)-1H-benzo[e][2]benzofuran-3,9-dione (PubChem CID 24864956) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 6,6-dimethyl-1-(oxan-2-yloxy)-1H-benzo[e][2]benzofuran-3,9-dione.

Molecular Properties

Compound Name6,6-dimethyl-1-(oxan-2-yloxy)-1H-benzo[e][2]benzofuran-3,9-dione
PubChem CID24864956
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name6,6-dimethyl-1-(oxan-2-yloxy)-1H-benzo[e][2]benzofuran-3,9-dione
SMILESCC1(C)C=CC(=O)c2c1ccc1c2C(OC2CCCCO2)OC1=O
InChIInChI=1S/C19H20O5/c1-19(2)9-8-13(20)16-12(19)7-6-11-15(16)18(24-17(11)21)23-14-5-3-4-10-22-14/h6-9,14,18H,3-5,10H2,1-2H3
InChIKeyFTHPEKSTMRTYOH-UHFFFAOYSA-N
XLogP3.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-(oxan-2-yloxy)-1H-benzo[e][2]benzofuran-3,9-dione?
The IUPAC name of 6,6-dimethyl-1-(oxan-2-yloxy)-1H-benzo[e][2]benzofuran-3,9-dione (CID 24864956) is 6,6-dimethyl-1-(oxan-2-yloxy)-1H-benzo[e][2]benzofuran-3,9-dione.
What is the SMILES notation for 6,6-dimethyl-1-(oxan-2-yloxy)-1H-benzo[e][2]benzofuran-3,9-dione?
The canonical SMILES for 6,6-dimethyl-1-(oxan-2-yloxy)-1H-benzo[e][2]benzofuran-3,9-dione is CC1(C)C=CC(=O)c2c1ccc1c2C(OC2CCCCO2)OC1=O.
What is the InChIKey of 6,6-dimethyl-1-(oxan-2-yloxy)-1H-benzo[e][2]benzofuran-3,9-dione?
The InChIKey is FTHPEKSTMRTYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-19(2)9-8-13(20)16-12(19)7-6-11-15(16)18(24-17(11)21)23-14-5-3-4-10-22-14/h6-9,14,18H,3-5,10H2,1-2H3.
What are the key properties of 6,6-dimethyl-1-(oxan-2-yloxy)-1H-benzo[e][2]benzofuran-3,9-dione?
6,6-dimethyl-1-(oxan-2-yloxy)-1H-benzo[e][2]benzofuran-3,9-dione has a molecular weight of 328.36 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-(oxan-2-yloxy)-1H-benzo[e][2]benzofuran-3,9-dione is sourced from PubChem (CID 24864956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).