[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S)-2-methylbutanoate

C20H24O5 — CID 45487254

IUPAC[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C20H24O5/c1-5-12(2)19(24)25-11-20(3,4)10-15-16(21)13-8-6-7-9-14(13)17(22)18(15)23/h6-9,12,21H,5,10-11H2,1-4H3/t12-/m0/s1
InChIKeyMJXKINLKVSOADS-LBPRGKRZSA-N
MW344.41 g/mol
LogP3.73
Rot. Bonds6

About [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S)-2-methylbutanoate

[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S)-2-methylbutanoate (PubChem CID 45487254) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S)-2-methylbutanoate
PubChem CID45487254
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C20H24O5/c1-5-12(2)19(24)25-11-20(3,4)10-15-16(21)13-8-6-7-9-14(13)17(22)18(15)23/h6-9,12,21H,5,10-11H2,1-4H3/t12-/m0/s1
InChIKeyMJXKINLKVSOADS-LBPRGKRZSA-N
XLogP3.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] (2S)-2-methylbutanoate?
The IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S)-2-methylbutanoate (CID 45487254) is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S)-2-methylbutanoate.
What is the SMILES notation for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S)-2-methylbutanoate?
The canonical SMILES for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S)-2-methylbutanoate?
The InChIKey is MJXKINLKVSOADS-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24O5/c1-5-12(2)19(24)25-11-20(3,4)10-15-16(21)13-8-6-7-9-14(13)17(22)18(15)23/h6-9,12,21H,5,10-11H2,1-4H3/t12-/m0/s1.
What are the key properties of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S)-2-methylbutanoate?
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S)-2-methylbutanoate has a molecular weight of 344.41 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S)-2-methylbutanoate is sourced from PubChem (CID 45487254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).