[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] 1-hydroxynaphthalene-2-carboxylate

C25H20O6 — CID 11339021

IUPAC[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] 1-hydroxynaphthalene-2-carboxylate
SMILESCC(COC(=O)c1ccc2ccccc2c1O)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C25H20O6/c1-14(12-20-22(27)17-8-4-5-9-18(17)23(28)24(20)29)13-31-25(30)19-11-10-15-6-2-3-7-16(15)21(19)26/h2-11,14,26-27H,12-13H2,1H3
InChIKeyZOODJUFTIVGPDS-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.46
Rot. Bonds5

About [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] 1-hydroxynaphthalene-2-carboxylate

[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] 1-hydroxynaphthalene-2-carboxylate (PubChem CID 11339021) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] 1-hydroxynaphthalene-2-carboxylate
PubChem CID11339021
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] 1-hydroxynaphthalene-2-carboxylate
SMILESCC(COC(=O)c1ccc2ccccc2c1O)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C25H20O6/c1-14(12-20-22(27)17-8-4-5-9-18(17)23(28)24(20)29)13-31-25(30)19-11-10-15-6-2-3-7-16(15)21(19)26/h2-11,14,26-27H,12-13H2,1H3
InChIKeyZOODJUFTIVGPDS-UHFFFAOYSA-N
XLogP4.46
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.46
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] 1-hydroxynaphthalene-2-carboxylate (CID 11339021) is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] 1-hydroxynaphthalene-2-carboxylate is CC(COC(=O)c1ccc2ccccc2c1O)CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is ZOODJUFTIVGPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c1-14(12-20-22(27)17-8-4-5-9-18(17)23(28)24(20)29)13-31-25(30)19-11-10-15-6-2-3-7-16(15)21(19)26/h2-11,14,26-27H,12-13H2,1H3.
What are the key properties of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] 1-hydroxynaphthalene-2-carboxylate?
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 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-methylpropyl] 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 11339021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).