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

C28H26O7 — CID 10005113

IUPAC[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate
SMILESCOc1cc(C(=O)OCC(C)(C)CC2=C(O)c3ccccc3C(=O)C2=O)c(OC)c2ccccc12
InChIInChI=1S/C28H26O7/c1-28(2,14-21-23(29)17-10-6-7-11-18(17)24(30)25(21)31)15-35-27(32)20-13-22(33-3)16-9-5-8-12-19(16)26(20)34-4/h5-13,29H,14-15H2,1-4H3
InChIKeyPLRHCWSHDGZDQF-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.16
Rot. Bonds7

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

[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate (PubChem CID 10005113) has the molecular formula C28H26O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate
PubChem CID10005113
Molecular FormulaC28H26O7
Molecular Weight474.51 g/mol
Exact Mass474.17
IUPAC Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate
SMILESCOc1cc(C(=O)OCC(C)(C)CC2=C(O)c3ccccc3C(=O)C2=O)c(OC)c2ccccc12
InChIInChI=1S/C28H26O7/c1-28(2,14-21-23(29)17-10-6-7-11-18(17)24(30)25(21)31)15-35-27(32)20-13-22(33-3)16-9-5-8-12-19(16)26(20)34-4/h5-13,29H,14-15H2,1-4H3
InChIKeyPLRHCWSHDGZDQF-UHFFFAOYSA-N
XLogP5.16
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.16
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate?
The IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate (CID 10005113) is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate.
What is the SMILES notation for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate?
The canonical SMILES for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate is COc1cc(C(=O)OCC(C)(C)CC2=C(O)c3ccccc3C(=O)C2=O)c(OC)c2ccccc12.
What is the InChIKey of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate?
The InChIKey is PLRHCWSHDGZDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O7/c1-28(2,14-21-23(29)17-10-6-7-11-18(17)24(30)25(21)31)15-35-27(32)20-13-22(33-3)16-9-5-8-12-19(16)26(20)34-4/h5-13,29H,14-15H2,1-4H3.
What are the key properties of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate?
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate has a molecular weight of 474.51 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 10005113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).