[6'-acetyloxy-5-(2,5-dioxopyrrol-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate

C28H17NO9 — CID 4561711

IUPAC[6'-acetyloxy-5-(2,5-dioxopyrrol-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(N3C(=O)C=CC3=O)ccc21
InChIInChI=1S/C28H17NO9/c1-14(30)35-17-4-7-21-23(12-17)37-24-13-18(36-15(2)31)5-8-22(24)28(21)20-6-3-16(11-19(20)27(34)38-28)29-25(32)9-10-26(29)33/h3-13H,1-2H3
InChIKeyWZBJWHQRQDEKOF-UHFFFAOYSA-N
MW511.44 g/mol
LogP3.53
Rot. Bonds3

About [6'-acetyloxy-5-(2,5-dioxopyrrol-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate

[6'-acetyloxy-5-(2,5-dioxopyrrol-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (PubChem CID 4561711) has the molecular formula C28H17NO9 and a molecular weight of 511.44 g/mol. Its IUPAC name is [6'-acetyloxy-5-(2,5-dioxopyrrol-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate.

Molecular Properties

Compound Name[6'-acetyloxy-5-(2,5-dioxopyrrol-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
PubChem CID4561711
Molecular FormulaC28H17NO9
Molecular Weight511.44 g/mol
Exact Mass511.09
IUPAC Name[6'-acetyloxy-5-(2,5-dioxopyrrol-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(N3C(=O)C=CC3=O)ccc21
InChIInChI=1S/C28H17NO9/c1-14(30)35-17-4-7-21-23(12-17)37-24-13-18(36-15(2)31)5-8-22(24)28(21)20-6-3-16(11-19(20)27(34)38-28)29-25(32)9-10-26(29)33/h3-13H,1-2H3
InChIKeyWZBJWHQRQDEKOF-UHFFFAOYSA-N
XLogP3.53
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [6'-acetyloxy-5-(2,5-dioxopyrrol-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
The IUPAC name of [6'-acetyloxy-5-(2,5-dioxopyrrol-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (CID 4561711) is [6'-acetyloxy-5-(2,5-dioxopyrrol-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate.
What is the SMILES notation for [6'-acetyloxy-5-(2,5-dioxopyrrol-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
The canonical SMILES for [6'-acetyloxy-5-(2,5-dioxopyrrol-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate is CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(N3C(=O)C=CC3=O)ccc21.
What is the InChIKey of [6'-acetyloxy-5-(2,5-dioxopyrrol-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
The InChIKey is WZBJWHQRQDEKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17NO9/c1-14(30)35-17-4-7-21-23(12-17)37-24-13-18(36-15(2)31)5-8-22(24)28(21)20-6-3-16(11-19(20)27(34)38-28)29-25(32)9-10-26(29)33/h3-13H,1-2H3.
What are the key properties of [6'-acetyloxy-5-(2,5-dioxopyrrol-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
[6'-acetyloxy-5-(2,5-dioxopyrrol-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate has a molecular weight of 511.44 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-acetyloxy-5-(2,5-dioxopyrrol-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate is sourced from PubChem (CID 4561711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).