1,4,4,6,9-pentamethyl-1,2-dihydrobenzo[f]isochromene-7,8-dione

C18H20O3 — CID 24970696

IUPAC1,4,4,6,9-pentamethyl-1,2-dihydrobenzo[f]isochromene-7,8-dione
SMILESCC1=Cc2c(c(C)cc3c2C(C)COC3(C)C)C(=O)C1=O
InChIInChI=1S/C18H20O3/c1-9-7-13-14(11(3)8-21-18(13,4)5)12-6-10(2)16(19)17(20)15(9)12/h6-7,11H,8H2,1-5H3
InChIKeyLKKQCDCZGYUJTA-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.53
Rot. Bonds

About 1,4,4,6,9-pentamethyl-1,2-dihydrobenzo[f]isochromene-7,8-dione

1,4,4,6,9-pentamethyl-1,2-dihydrobenzo[f]isochromene-7,8-dione (PubChem CID 24970696) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1,4,4,6,9-pentamethyl-1,2-dihydrobenzo[f]isochromene-7,8-dione.

Molecular Properties

Compound Name1,4,4,6,9-pentamethyl-1,2-dihydrobenzo[f]isochromene-7,8-dione
PubChem CID24970696
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name1,4,4,6,9-pentamethyl-1,2-dihydrobenzo[f]isochromene-7,8-dione
SMILESCC1=Cc2c(c(C)cc3c2C(C)COC3(C)C)C(=O)C1=O
InChIInChI=1S/C18H20O3/c1-9-7-13-14(11(3)8-21-18(13,4)5)12-6-10(2)16(19)17(20)15(9)12/h6-7,11H,8H2,1-5H3
InChIKeyLKKQCDCZGYUJTA-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,4,6,9-pentamethyl-1,2-dihydrobenzo[f]isochromene-7,8-dione?
The IUPAC name of 1,4,4,6,9-pentamethyl-1,2-dihydrobenzo[f]isochromene-7,8-dione (CID 24970696) is 1,4,4,6,9-pentamethyl-1,2-dihydrobenzo[f]isochromene-7,8-dione.
What is the SMILES notation for 1,4,4,6,9-pentamethyl-1,2-dihydrobenzo[f]isochromene-7,8-dione?
The canonical SMILES for 1,4,4,6,9-pentamethyl-1,2-dihydrobenzo[f]isochromene-7,8-dione is CC1=Cc2c(c(C)cc3c2C(C)COC3(C)C)C(=O)C1=O.
What is the InChIKey of 1,4,4,6,9-pentamethyl-1,2-dihydrobenzo[f]isochromene-7,8-dione?
The InChIKey is LKKQCDCZGYUJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-9-7-13-14(11(3)8-21-18(13,4)5)12-6-10(2)16(19)17(20)15(9)12/h6-7,11H,8H2,1-5H3.
What are the key properties of 1,4,4,6,9-pentamethyl-1,2-dihydrobenzo[f]isochromene-7,8-dione?
1,4,4,6,9-pentamethyl-1,2-dihydrobenzo[f]isochromene-7,8-dione has a molecular weight of 284.36 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4,6,9-pentamethyl-1,2-dihydrobenzo[f]isochromene-7,8-dione is sourced from PubChem (CID 24970696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).