(2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

C29H19NO11 — CID 5048409

IUPAC(2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccc(C(=O)ON3C(=O)CCC3=O)cc21
InChIInChI=1S/C29H19NO11/c1-14(31)37-17-4-7-20-23(12-17)39-24-13-18(38-15(2)32)5-8-21(24)29(20)22-11-16(3-6-19(22)28(36)40-29)27(35)41-30-25(33)9-10-26(30)34/h3-8,11-13H,9-10H2,1-2H3
InChIKeyJGPOSNWWINVNFV-UHFFFAOYSA-N
MW557.47 g/mol
LogP3.33
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

(2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (PubChem CID 5048409) has the molecular formula C29H19NO11 and a molecular weight of 557.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
PubChem CID5048409
Molecular FormulaC29H19NO11
Molecular Weight557.47 g/mol
Exact Mass557.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccc(C(=O)ON3C(=O)CCC3=O)cc21
InChIInChI=1S/C29H19NO11/c1-14(31)37-17-4-7-20-23(12-17)39-24-13-18(38-15(2)32)5-8-21(24)29(20)22-11-16(3-6-19(22)28(36)40-29)27(35)41-30-25(33)9-10-26(30)34/h3-8,11-13H,9-10H2,1-2H3
InChIKeyJGPOSNWWINVNFV-UHFFFAOYSA-N
XLogP3.33
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (CID 5048409) is (2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccc(C(=O)ON3C(=O)CCC3=O)cc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The InChIKey is JGPOSNWWINVNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19NO11/c1-14(31)37-17-4-7-20-23(12-17)39-24-13-18(38-15(2)32)5-8-21(24)29(20)22-11-16(3-6-19(22)28(36)40-29)27(35)41-30-25(33)9-10-26(30)34/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate has a molecular weight of 557.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is sourced from PubChem (CID 5048409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).