4'-(aminomethyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid

C22H15NO7 — CID 22644435

IUPAC4'-(aminomethyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
SMILESNCc1c(O)ccc2c1Oc1cc(O)ccc1C21OC(=O)c2ccc(C(=O)O)cc21
InChIInChI=1S/C22H15NO7/c23-9-13-17(25)6-5-15-19(13)29-18-8-11(24)2-4-14(18)22(15)16-7-10(20(26)27)1-3-12(16)21(28)30-22/h1-8,24-25H,9,23H2,(H,26,27)
InChIKeyWKWIUZDEDIGFMR-UHFFFAOYSA-N
MW405.36 g/mol
LogP2.82
Rot. Bonds2

About 4'-(aminomethyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid

4'-(aminomethyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid (PubChem CID 22644435) has the molecular formula C22H15NO7 and a molecular weight of 405.36 g/mol. Its IUPAC name is 4'-(aminomethyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid.

Molecular Properties

Compound Name4'-(aminomethyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
PubChem CID22644435
Molecular FormulaC22H15NO7
Molecular Weight405.36 g/mol
Exact Mass405.08
IUPAC Name4'-(aminomethyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
SMILESNCc1c(O)ccc2c1Oc1cc(O)ccc1C21OC(=O)c2ccc(C(=O)O)cc21
InChIInChI=1S/C22H15NO7/c23-9-13-17(25)6-5-15-19(13)29-18-8-11(24)2-4-14(18)22(15)16-7-10(20(26)27)1-3-12(16)21(28)30-22/h1-8,24-25H,9,23H2,(H,26,27)
InChIKeyWKWIUZDEDIGFMR-UHFFFAOYSA-N
XLogP2.82
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4'-(aminomethyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The IUPAC name of 4'-(aminomethyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid (CID 22644435) is 4'-(aminomethyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid.
What is the SMILES notation for 4'-(aminomethyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The canonical SMILES for 4'-(aminomethyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid is NCc1c(O)ccc2c1Oc1cc(O)ccc1C21OC(=O)c2ccc(C(=O)O)cc21.
What is the InChIKey of 4'-(aminomethyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The InChIKey is WKWIUZDEDIGFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO7/c23-9-13-17(25)6-5-15-19(13)29-18-8-11(24)2-4-14(18)22(15)16-7-10(20(26)27)1-3-12(16)21(28)30-22/h1-8,24-25H,9,23H2,(H,26,27).
What are the key properties of 4'-(aminomethyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
4'-(aminomethyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid has a molecular weight of 405.36 g/mol, XLogP of 2.82, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(aminomethyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid is sourced from PubChem (CID 22644435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).