[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-methoxynaphthalene-2-carboxylate

C27H24O6 — CID 11430693

IUPAC[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-methoxynaphthalene-2-carboxylate
SMILESCOc1c(C(=O)OCC(C)(C)CC2=C(O)c3ccccc3C(=O)C2=O)ccc2ccccc12
InChIInChI=1S/C27H24O6/c1-27(2,14-21-22(28)18-10-6-7-11-19(18)23(29)24(21)30)15-33-26(31)20-13-12-16-8-4-5-9-17(16)25(20)32-3/h4-13,28H,14-15H2,1-3H3
InChIKeyCIRGXICEJIRMMP-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.16
Rot. Bonds6

About [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-methoxynaphthalene-2-carboxylate

[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-methoxynaphthalene-2-carboxylate (PubChem CID 11430693) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-methoxynaphthalene-2-carboxylate
PubChem CID11430693
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-methoxynaphthalene-2-carboxylate
SMILESCOc1c(C(=O)OCC(C)(C)CC2=C(O)c3ccccc3C(=O)C2=O)ccc2ccccc12
InChIInChI=1S/C27H24O6/c1-27(2,14-21-22(28)18-10-6-7-11-19(18)23(29)24(21)30)15-33-26(31)20-13-12-16-8-4-5-9-17(16)25(20)32-3/h4-13,28H,14-15H2,1-3H3
InChIKeyCIRGXICEJIRMMP-UHFFFAOYSA-N
XLogP5.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
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'}

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Related Compounds

[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] nonanoate
CID 45487241
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate
CID 53482473
1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]-4-methoxynaphthalene-2-carboxamide
CID 57381104
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 7-hydroxy-2-methyl-6-methylideneoct-2-enoate
CID 85260029
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate
CID 162861781
4-(1-methoxynaphthalen-2-yl)-4-oxobutanoic acid
CID 19782206
(3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate
CID 958586
methyl 9-ethyl-11-oxobenzo[a]fluorene-10-carboxylate
CID 680481
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione
CID 6091191
(2-hexyl-2-methyldecyl) naphthalene-1-carboxylate
CID 138503843
tetradecyl 1-hydroxynaphthalene-2-carboxylate
CID 141232785

Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-methoxynaphthalene-2-carboxylate?
The IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-methoxynaphthalene-2-carboxylate (CID 11430693) is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-methoxynaphthalene-2-carboxylate is COc1c(C(=O)OCC(C)(C)CC2=C(O)c3ccccc3C(=O)C2=O)ccc2ccccc12.
What is the InChIKey of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-methoxynaphthalene-2-carboxylate?
The InChIKey is CIRGXICEJIRMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O6/c1-27(2,14-21-22(28)18-10-6-7-11-19(18)23(29)24(21)30)15-33-26(31)20-13-12-16-8-4-5-9-17(16)25(20)32-3/h4-13,28H,14-15H2,1-3H3.
What are the key properties of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-methoxynaphthalene-2-carboxylate?
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-methoxynaphthalene-2-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 11430693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).