sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate

C18H15NaO4 — CID 44624136

IUPACsodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate
SMILESCc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)[O-].[Na+]
InChIInChI=1S/C18H15O4.Na/c1-9-8-22-17-11-5-6-12-10(4-3-7-18(12,2)21)14(11)16(20)15(19)13(9)17;/h5-6,8H,3-4,7H2,1-2H3;/q-1;+1
InChIKeyVINOSCUPJKNPDQ-UHFFFAOYSA-N
MW318.30 g/mol
LogP-0.45
Rot. Bonds

About sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate

sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate (PubChem CID 44624136) has the molecular formula C18H15NaO4 and a molecular weight of 318.30 g/mol. Its IUPAC name is sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate.

Molecular Properties

Compound Namesodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate
PubChem CID44624136
Molecular FormulaC18H15NaO4
Molecular Weight318.30 g/mol
Exact Mass318.09
IUPAC Namesodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate
SMILESCc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)[O-].[Na+]
InChIInChI=1S/C18H15O4.Na/c1-9-8-22-17-11-5-6-12-10(4-3-7-18(12,2)21)14(11)16(20)15(19)13(9)17;/h5-6,8H,3-4,7H2,1-2H3;/q-1;+1
InChIKeyVINOSCUPJKNPDQ-UHFFFAOYSA-N
XLogP-0.45
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate 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
4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
CID 626354
(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
(6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 101493014
9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 5318349
1,6,6-trimethylnaphtho[1,2-g][1]benzofuran-7,10,11-trione
CID 146964961
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate
CID 62705854
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate
CID 132582921
2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate
CID 141471507
2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid
CID 141471892
methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate
CID 141381059

Frequently Asked Questions

What is the IUPAC name of sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate?
The IUPAC name of sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate (CID 44624136) is sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate.
What is the SMILES notation for sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate?
The canonical SMILES for sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate is Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)[O-].[Na+].
What is the InChIKey of sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate?
The InChIKey is VINOSCUPJKNPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15O4.Na/c1-9-8-22-17-11-5-6-12-10(4-3-7-18(12,2)21)14(11)16(20)15(19)13(9)17;/h5-6,8H,3-4,7H2,1-2H3;/q-1;+1.
What are the key properties of sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate?
sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate has a molecular weight of 318.30 g/mol, XLogP of -0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate is sourced from PubChem (CID 44624136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).