3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid

C31H28O9 — CID 54515553

IUPAC3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2c(C(=O)O)cccc21
InChIInChI=1S/C31H28O9/c1-29(2,3)27(35)37-16-10-12-19-22(14-16)39-23-15-17(38-28(36)30(4,5)6)11-13-20(23)31(19)21-9-7-8-18(25(32)33)24(21)26(34)40-31/h7-15H,1-6H3,(H,32,33)
InChIKeyYMEJROXXIYUMQR-UHFFFAOYSA-N
MW544.56 g/mol
LogP5.86
Rot. Bonds3

About 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid

3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid (PubChem CID 54515553) has the molecular formula C31H28O9 and a molecular weight of 544.56 g/mol. Its IUPAC name is 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid.

Molecular Properties

Compound Name3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid
PubChem CID54515553
Molecular FormulaC31H28O9
Molecular Weight544.56 g/mol
Exact Mass544.17
IUPAC Name3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2c(C(=O)O)cccc21
InChIInChI=1S/C31H28O9/c1-29(2,3)27(35)37-16-10-12-19-22(14-16)39-23-15-17(38-28(36)30(4,5)6)11-13-20(23)31(19)21-9-7-8-18(25(32)33)24(21)26(34)40-31/h7-15H,1-6H3,(H,32,33)
InChIKeyYMEJROXXIYUMQR-UHFFFAOYSA-N
XLogP5.86
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 55.86
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'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid?
The IUPAC name of 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid (CID 54515553) is 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid.
What is the SMILES notation for 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid?
The canonical SMILES for 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid is CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2c(C(=O)O)cccc21.
What is the InChIKey of 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid?
The InChIKey is YMEJROXXIYUMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O9/c1-29(2,3)27(35)37-16-10-12-19-22(14-16)39-23-15-17(38-28(36)30(4,5)6)11-13-20(23)31(19)21-9-7-8-18(25(32)33)24(21)26(34)40-31/h7-15H,1-6H3,(H,32,33).
What are the key properties of 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid?
3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid has a molecular weight of 544.56 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid is sourced from PubChem (CID 54515553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).