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

C27H24O7 — CID 10766384

IUPAC[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-hydroxy-4-methoxynaphthalene-2-carboxylate
SMILESCOc1cc(C(=O)OCC(C)(C)CC2=C(O)c3ccccc3C(=O)C2=O)c(O)c2ccccc12
InChIInChI=1S/C27H24O7/c1-27(2,13-20-23(29)17-10-6-7-11-18(17)24(30)25(20)31)14-34-26(32)19-12-21(33-3)15-8-4-5-9-16(15)22(19)28/h4-12,28-29H,13-14H2,1-3H3
InChIKeyQGNLMSYURYKNII-UHFFFAOYSA-N
MW460.48 g/mol
LogP4.86
Rot. Bonds6

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

[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-hydroxy-4-methoxynaphthalene-2-carboxylate (PubChem CID 10766384) has the molecular formula C27H24O7 and a molecular weight of 460.48 g/mol. Its IUPAC name is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-hydroxy-4-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-hydroxy-4-methoxynaphthalene-2-carboxylate
PubChem CID10766384
Molecular FormulaC27H24O7
Molecular Weight460.48 g/mol
Exact Mass460.15
IUPAC Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-hydroxy-4-methoxynaphthalene-2-carboxylate
SMILESCOc1cc(C(=O)OCC(C)(C)CC2=C(O)c3ccccc3C(=O)C2=O)c(O)c2ccccc12
InChIInChI=1S/C27H24O7/c1-27(2,13-20-23(29)17-10-6-7-11-18(17)24(30)25(20)31)14-34-26(32)19-12-21(33-3)15-8-4-5-9-16(15)22(19)28/h4-12,28-29H,13-14H2,1-3H3
InChIKeyQGNLMSYURYKNII-UHFFFAOYSA-N
XLogP4.86
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.86
H-Bond Donors ≤ 52
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-hydroxy-4-methoxynaphthalene-2-carboxylate?
The IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-hydroxy-4-methoxynaphthalene-2-carboxylate (CID 10766384) is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-hydroxy-4-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-hydroxy-4-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-hydroxy-4-methoxynaphthalene-2-carboxylate is COc1cc(C(=O)OCC(C)(C)CC2=C(O)c3ccccc3C(=O)C2=O)c(O)c2ccccc12.
What is the InChIKey of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-hydroxy-4-methoxynaphthalene-2-carboxylate?
The InChIKey is QGNLMSYURYKNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O7/c1-27(2,13-20-23(29)17-10-6-7-11-18(17)24(30)25(20)31)14-34-26(32)19-12-21(33-3)15-8-4-5-9-16(15)22(19)28/h4-12,28-29H,13-14H2,1-3H3.
What are the key properties of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-hydroxy-4-methoxynaphthalene-2-carboxylate?
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1-hydroxy-4-methoxynaphthalene-2-carboxylate has a molecular weight of 460.48 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 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-hydroxy-4-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 10766384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).