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

C26H29NO7 — CID 132582922

IUPAC(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(OC(=O)CNC(=O)OC(C)(C)C)CCC2(C)C
InChIInChI=1S/C26H29NO7/c1-13-12-32-23-14-7-8-15-20(19(14)22(30)21(29)18(13)23)16(9-10-26(15,5)6)33-17(28)11-27-24(31)34-25(2,3)4/h7-8,12,16H,9-11H2,1-6H3,(H,27,31)
InChIKeyQMEIVYBWJXBMMZ-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.81
Rot. Bonds3

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

(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 132582922) has the molecular formula C26H29NO7 and a molecular weight of 467.52 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) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID132582922
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Name(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(OC(=O)CNC(=O)OC(C)(C)C)CCC2(C)C
InChIInChI=1S/C26H29NO7/c1-13-12-32-23-14-7-8-15-20(19(14)22(30)21(29)18(13)23)16(9-10-26(15,5)6)33-17(28)11-27-24(31)34-25(2,3)4/h7-8,12,16H,9-11H2,1-6H3,(H,27,31)
InChIKeyQMEIVYBWJXBMMZ-UHFFFAOYSA-N
XLogP4.81
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

6-(methoxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 121263954
(6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 11056055
(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
[(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 102120940
[(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 170749952
4-chloro-2-methyl-1-(1-methylcyclopropyl)oxybenzene;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 172606992
[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10648817
tert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate
CID 102109948
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
tert-butyl N-[3-(3,3-dimethylcyclobutyl)-2-oxopropyl]carbamate
CID 165470962
tert-butyl N-[[2-[(5-methylfuran-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103695771
trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 129418493

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) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 132582922) is (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
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) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(OC(=O)CNC(=O)OC(C)(C)C)CCC2(C)C.
What is the InChIKey of (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is QMEIVYBWJXBMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO7/c1-13-12-32-23-14-7-8-15-20(19(14)22(30)21(29)18(13)23)16(9-10-26(15,5)6)33-17(28)11-27-24(31)34-25(2,3)4/h7-8,12,16H,9-11H2,1-6H3,(H,27,31).
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) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 467.52 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 132582922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).