(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate

C27H24O6 — CID 62705854

IUPAC(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCC(C)(C)c3ccc4c(c32)C(=O)C(=O)c2c(C)coc2-4)cc1
InChIInChI=1S/C27H24O6/c1-14-13-32-25-17-9-10-18-22(21(17)24(29)23(28)20(14)25)19(11-12-27(18,2)3)33-26(30)15-5-7-16(31-4)8-6-15/h5-10,13,19H,11-12H2,1-4H3
InChIKeyPTSRMBSCBNXLOQ-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.61
Rot. Bonds3

About (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate

(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate (PubChem CID 62705854) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate.

Molecular Properties

Compound Name(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate
PubChem CID62705854
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCC(C)(C)c3ccc4c(c32)C(=O)C(=O)c2c(C)coc2-4)cc1
InChIInChI=1S/C27H24O6/c1-14-13-32-25-17-9-10-18-22(21(17)24(29)23(28)20(14)25)19(11-12-27(18,2)3)33-26(30)15-5-7-16(31-4)8-6-15/h5-10,13,19H,11-12H2,1-4H3
InChIKeyPTSRMBSCBNXLOQ-UHFFFAOYSA-N
XLogP5.61
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 5318349
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate
CID 132582921
(6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 101493014
4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
CID 626354
1,6,6-trimethylnaphtho[1,2-g][1]benzofuran-7,10,11-trione
CID 146964961
9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
CID 50938998
[(1S,4S,5R,8R,9R)-4,8,11-trimethyl-3,7-dioxo-2-oxatricyclo[6.5.0.01,5]tridec-10-en-9-yl] 4-methoxybenzoate
CID 163073980
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
(6-methyloxan-3-yl) 4-methoxybenzoate
CID 161056106
CID 140598437
CID 140598437
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725
[(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
CID 11143142

Frequently Asked Questions

What is the IUPAC name of (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate?
The IUPAC name of (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate (CID 62705854) is (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate.
What is the SMILES notation for (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate?
The canonical SMILES for (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate is COc1ccc(C(=O)OC2CCC(C)(C)c3ccc4c(c32)C(=O)C(=O)c2c(C)coc2-4)cc1.
What is the InChIKey of (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate?
The InChIKey is PTSRMBSCBNXLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O6/c1-14-13-32-25-17-9-10-18-22(21(17)24(29)23(28)20(14)25)19(11-12-27(18,2)3)33-26(30)15-5-7-16(31-4)8-6-15/h5-10,13,19H,11-12H2,1-4H3.
What are the key properties of (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate?
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate has a molecular weight of 444.48 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate is sourced from PubChem (CID 62705854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).