2',7'-Diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid

C25H20O7 — CID 22664920

IUPAC2',7'-diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
SMILESCCC1=CC2=C(C=C1O)OC3=C(C24C5=C(C=CC(=C5)C(=O)O)C(=O)O4)C=C(C(=C3)O)CC
InChIInChI=1S/C25H20O7/c1-3-12-7-17-21(10-19(12)26)31-22-11-20(27)13(4-2)8-18(22)25(17)16-9-14(23(28)29)5-6-15(16)24(30)32-25/h5-11,26-27H,3-4H2,1-2H3,(H,28,29)
InChIKeyNMQWNHCGBBTYDX-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.50
Rot. Bonds3

About 2',7'-Diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid

2',7'-Diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid (PubChem CID 22664920) has the molecular formula C25H20O7 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2',7'-diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid.

Molecular Properties

Compound Name2',7'-Diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
PubChem CID22664920
Molecular FormulaC25H20O7
Molecular Weight432.40 g/mol
Exact Mass432.12
IUPAC Name2',7'-diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
SMILESCCC1=CC2=C(C=C1O)OC3=C(C24C5=C(C=CC(=C5)C(=O)O)C(=O)O4)C=C(C(=C3)O)CC
InChIInChI=1S/C25H20O7/c1-3-12-7-17-21(10-19(12)26)31-22-11-20(27)13(4-2)8-18(22)25(17)16-9-14(23(28)29)5-6-15(16)24(30)32-25/h5-11,26-27H,3-4H2,1-2H3,(H,28,29)
InChIKeyNMQWNHCGBBTYDX-UHFFFAOYSA-N
XLogP4.50
TPSA113.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity721

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2',7'-Diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The IUPAC name of 2',7'-Diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid (CID 22664920) is 2',7'-diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid.
What is the SMILES notation for 2',7'-Diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The canonical SMILES for 2',7'-Diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid is CCC1=CC2=C(C=C1O)OC3=C(C24C5=C(C=CC(=C5)C(=O)O)C(=O)O4)C=C(C(=C3)O)CC.
What is the InChIKey of 2',7'-Diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The InChIKey is NMQWNHCGBBTYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O7/c1-3-12-7-17-21(10-19(12)26)31-22-11-20(27)13(4-2)8-18(22)25(17)16-9-14(23(28)29)5-6-15(16)24(30)32-25/h5-11,26-27H,3-4H2,1-2H3,(H,28,29).
What are the key properties of 2',7'-Diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
2',7'-Diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid has a molecular weight of 432.40 g/mol, XLogP of 4.50, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-Diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid is sourced from PubChem (CID 22664920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).