3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid

C23H14O8 — CID 54321497

IUPAC3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccc(C(=O)O)cc21
InChIInChI=1S/C23H14O8/c1-11(24)29-14-4-7-17-20(10-14)30-19-9-13(25)3-6-16(19)23(17)18-8-12(21(26)27)2-5-15(18)22(28)31-23/h2-10,25H,1H3,(H,26,27)
InChIKeySRZQNZWGWWLHPV-UHFFFAOYSA-N
MW418.36 g/mol
LogP3.58
Rot. Bonds2

About 3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid

3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid (PubChem CID 54321497) has the molecular formula C23H14O8 and a molecular weight of 418.36 g/mol. Its IUPAC name is 3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid.

Molecular Properties

Compound Name3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
PubChem CID54321497
Molecular FormulaC23H14O8
Molecular Weight418.36 g/mol
Exact Mass418.07
IUPAC Name3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccc(C(=O)O)cc21
InChIInChI=1S/C23H14O8/c1-11(24)29-14-4-7-17-20(10-14)30-19-9-13(25)3-6-16(19)23(17)18-8-12(21(26)27)2-5-15(18)22(28)31-23/h2-10,25H,1H3,(H,26,27)
InChIKeySRZQNZWGWWLHPV-UHFFFAOYSA-N
XLogP3.58
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The IUPAC name of 3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid (CID 54321497) is 3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid.
What is the SMILES notation for 3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The canonical SMILES for 3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid is CC(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The InChIKey is SRZQNZWGWWLHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O8/c1-11(24)29-14-4-7-17-20(10-14)30-19-9-13(25)3-6-16(19)23(17)18-8-12(21(26)27)2-5-15(18)22(28)31-23/h2-10,25H,1H3,(H,26,27).
What are the key properties of 3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid has a molecular weight of 418.36 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid is sourced from PubChem (CID 54321497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).