1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate

C20H18O8 — CID 141186850

IUPAC1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate
SMILESCOC(=O)C(O)C(O)C(=O)OC(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H18O8/c1-27-19(25)16(23)17(24)20(26)28-18(14(21)12-8-4-2-5-9-12)15(22)13-10-6-3-7-11-13/h2-11,16-18,23-24H,1H3
InChIKeyBYMRHCMBOZIZOV-UHFFFAOYSA-N
MW386.36 g/mol
LogP0.56
Rot. Bonds8

About 1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate

1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate (PubChem CID 141186850) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is 1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate
PubChem CID141186850
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Name1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate
SMILESCOC(=O)C(O)C(O)C(=O)OC(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H18O8/c1-27-19(25)16(23)17(24)20(26)28-18(14(21)12-8-4-2-5-9-12)15(22)13-10-6-3-7-11-13/h2-11,16-18,23-24H,1H3
InChIKeyBYMRHCMBOZIZOV-UHFFFAOYSA-N
XLogP0.56
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate?
The IUPAC name of 1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate (CID 141186850) is 1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate.
What is the SMILES notation for 1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate?
The canonical SMILES for 1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate is COC(=O)C(O)C(O)C(=O)OC(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate?
The InChIKey is BYMRHCMBOZIZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O8/c1-27-19(25)16(23)17(24)20(26)28-18(14(21)12-8-4-2-5-9-12)15(22)13-10-6-3-7-11-13/h2-11,16-18,23-24H,1H3.
What are the key properties of 1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate?
1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate has a molecular weight of 386.36 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate is sourced from PubChem (CID 141186850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).