3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

C25H12F4O9 — CID 10721007

IUPAC3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
SMILESCC(=O)Oc1c(F)cc2c(c1F)Oc1c(cc(F)c(OC(C)=O)c1F)C21OC(=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C25H12F4O9/c1-8(30)35-21-15(26)6-13-19(17(21)28)37-20-14(7-16(27)22(18(20)29)36-9(2)31)25(13)12-4-3-10(23(32)33)5-11(12)24(34)38-25/h3-7H,1-2H3,(H,32,33)
InChIKeyOWDLWXGKVFYBQF-UHFFFAOYSA-N
MW532.35 g/mol
LogP4.36
Rot. Bonds3

About 3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid (PubChem CID 10721007) has the molecular formula C25H12F4O9 and a molecular weight of 532.35 g/mol. Its IUPAC name is 3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid.

Molecular Properties

Compound Name3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
PubChem CID10721007
Molecular FormulaC25H12F4O9
Molecular Weight532.35 g/mol
Exact Mass532.04
IUPAC Name3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
SMILESCC(=O)Oc1c(F)cc2c(c1F)Oc1c(cc(F)c(OC(C)=O)c1F)C21OC(=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C25H12F4O9/c1-8(30)35-21-15(26)6-13-19(17(21)28)37-20-14(7-16(27)22(18(20)29)36-9(2)31)25(13)12-4-3-10(23(32)33)5-11(12)24(34)38-25/h3-7H,1-2H3,(H,32,33)
InChIKeyOWDLWXGKVFYBQF-UHFFFAOYSA-N
XLogP4.36
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.35
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The IUPAC name of 3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid (CID 10721007) is 3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid.
What is the SMILES notation for 3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The canonical SMILES for 3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid is CC(=O)Oc1c(F)cc2c(c1F)Oc1c(cc(F)c(OC(C)=O)c1F)C21OC(=O)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The InChIKey is OWDLWXGKVFYBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12F4O9/c1-8(30)35-21-15(26)6-13-19(17(21)28)37-20-14(7-16(27)22(18(20)29)36-9(2)31)25(13)12-4-3-10(23(32)33)5-11(12)24(34)38-25/h3-7H,1-2H3,(H,32,33).
What are the key properties of 3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid has a molecular weight of 532.35 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid is sourced from PubChem (CID 10721007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).