[3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate

C23H14O12 — CID 22949761

IUPAC[3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESCC(=O)OCC(COC(=O)c1ccc2c(c1)C(=O)OC2=O)OC(=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C23H14O12/c1-10(24)31-8-13(33-19(26)12-3-5-15-17(7-12)23(30)35-21(15)28)9-32-18(25)11-2-4-14-16(6-11)22(29)34-20(14)27/h2-7,13H,8-9H2,1H3
InChIKeyLZEUXOQVVIGXTN-UHFFFAOYSA-N
MW482.35 g/mol
LogP1.25
Rot. Bonds7

About [3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate

[3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 22949761) has the molecular formula C23H14O12 and a molecular weight of 482.35 g/mol. Its IUPAC name is [3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID22949761
Molecular FormulaC23H14O12
Molecular Weight482.35 g/mol
Exact Mass482.05
IUPAC Name[3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESCC(=O)OCC(COC(=O)c1ccc2c(c1)C(=O)OC2=O)OC(=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C23H14O12/c1-10(24)31-8-13(33-19(26)12-3-5-15-17(7-12)23(30)35-21(15)28)9-32-18(25)11-2-4-14-16(6-11)22(29)34-20(14)27/h2-7,13H,8-9H2,1H3
InChIKeyLZEUXOQVVIGXTN-UHFFFAOYSA-N
XLogP1.25
TPSA165.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.35
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate with MolForge

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Related Compounds

2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid
CID 153445040
2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 152987578
(1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
CID 118545018
2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 146653316
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 166171269
6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid
CID 59221267
2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate
CID 147912935
2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate
CID 175552750
2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate
CID 102069502
1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of [3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate (CID 22949761) is [3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate is CC(=O)OCC(COC(=O)c1ccc2c(c1)C(=O)OC2=O)OC(=O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of [3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is LZEUXOQVVIGXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O12/c1-10(24)31-8-13(33-19(26)12-3-5-15-17(7-12)23(30)35-21(15)28)9-32-18(25)11-2-4-14-16(6-11)22(29)34-20(14)27/h2-7,13H,8-9H2,1H3.
What are the key properties of [3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
[3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 482.35 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 22949761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).