3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione

C19H20O3 — CID 101001461

IUPAC3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione
SMILESCc1coc2c1C(=O)C(=O)C1=C2C2CCCC(C)(C)C2=CC1
InChIInChI=1S/C19H20O3/c1-10-9-22-18-14(10)17(21)16(20)12-6-7-13-11(15(12)18)5-4-8-19(13,2)3/h7,9,11H,4-6,8H2,1-3H3
InChIKeyQQMKEIGVNGZHET-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.26
Rot. Bonds

About 3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione

3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione (PubChem CID 101001461) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione
PubChem CID101001461
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione
SMILESCc1coc2c1C(=O)C(=O)C1=C2C2CCCC(C)(C)C2=CC1
InChIInChI=1S/C19H20O3/c1-10-9-22-18-14(10)17(21)16(20)12-6-7-13-11(15(12)18)5-4-8-19(13,2)3/h7,9,11H,4-6,8H2,1-3H3
InChIKeyQQMKEIGVNGZHET-UHFFFAOYSA-N
XLogP4.26
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.26
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 5318349
4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
CID 626354
sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate
CID 44624136
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate
CID 62705854
(2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 91824805
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate
CID 132582921
1,6,6-trimethylnaphtho[1,2-g][1]benzofuran-7,10,11-trione
CID 146964961
6-(methoxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 121263954
(6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 101493014
(6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 11056055
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate
CID 62706199
4,4-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2-one
CID 86049416

Frequently Asked Questions

What is the IUPAC name of 3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione?
The IUPAC name of 3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione (CID 101001461) is 3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione.
What is the SMILES notation for 3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione?
The canonical SMILES for 3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione is Cc1coc2c1C(=O)C(=O)C1=C2C2CCCC(C)(C)C2=CC1.
What is the InChIKey of 3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione?
The InChIKey is QQMKEIGVNGZHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-10-9-22-18-14(10)17(21)16(20)12-6-7-13-11(15(12)18)5-4-8-19(13,2)3/h7,9,11H,4-6,8H2,1-3H3.
What are the key properties of 3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione?
3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione has a molecular weight of 296.37 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,8-trimethyl-9,10,11,11a-tetrahydro-6H-naphtho[2,1-g][1]benzofuran-4,5-dione is sourced from PubChem (CID 101001461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).