[(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate

C22H20O6 — CID 11234348

IUPAC[(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate
SMILESCOc1cc2c(c(OC)c1)C(=O)C(=O)C(C[C@@H](C)OC(=O)c1ccccc1)=C2
InChIInChI=1S/C22H20O6/c1-13(28-22(25)14-7-5-4-6-8-14)9-16-10-15-11-17(26-2)12-18(27-3)19(15)21(24)20(16)23/h4-8,10-13H,9H2,1-3H3/t13-/m1/s1
InChIKeyNCJFXWSYZJUCSO-CYBMUJFWSA-N
MW380.40 g/mol
LogP3.49
Rot. Bonds6

About [(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate

[(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate (PubChem CID 11234348) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate
PubChem CID11234348
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name[(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate
SMILESCOc1cc2c(c(OC)c1)C(=O)C(=O)C(C[C@@H](C)OC(=O)c1ccccc1)=C2
InChIInChI=1S/C22H20O6/c1-13(28-22(25)14-7-5-4-6-8-14)9-16-10-15-11-17(26-2)12-18(27-3)19(15)21(24)20(16)23/h4-8,10-13H,9H2,1-3H3/t13-/m1/s1
InChIKeyNCJFXWSYZJUCSO-CYBMUJFWSA-N
XLogP3.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
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

[(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate
CID 10908455
1-[12-[(2R)-2-benzoyloxypropyl]-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl 4-hydroxybenzoate
CID 102330575
1-(cyclobutadienyl)propan-2-yl benzoate
CID 144691187
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl benzoate
CID 23036606
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
1-phenoxypropan-2-yl benzoate
CID 59854364
6-(4-methoxyphenyl)hexan-2-yl benzoate
CID 175474709
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
(2-benzoyl-4,6-dimethoxyphenyl) benzoate
CID 141250031

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate?
The IUPAC name of [(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate (CID 11234348) is [(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate.
What is the SMILES notation for [(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate?
The canonical SMILES for [(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate is COc1cc2c(c(OC)c1)C(=O)C(=O)C(C[C@@H](C)OC(=O)c1ccccc1)=C2.
What is the InChIKey of [(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate?
The InChIKey is NCJFXWSYZJUCSO-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20O6/c1-13(28-22(25)14-7-5-4-6-8-14)9-16-10-15-11-17(26-2)12-18(27-3)19(15)21(24)20(16)23/h4-8,10-13H,9H2,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate?
[(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate has a molecular weight of 380.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(5,7-dimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl] benzoate is sourced from PubChem (CID 11234348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).