7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C22H15NO6 — CID 90302910

IUPAC7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESNCC(=O)c1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H15NO6/c23-10-17(26)13-2-1-3-16-20(13)21(27)29-22(16)14-6-4-11(24)8-18(14)28-19-9-12(25)5-7-15(19)22/h1-9,24-25H,10,23H2
InChIKeyXIHOXJLQVODLFK-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.81
Rot. Bonds2

About 7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 90302910) has the molecular formula C22H15NO6 and a molecular weight of 389.36 g/mol. Its IUPAC name is 7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID90302910
Molecular FormulaC22H15NO6
Molecular Weight389.36 g/mol
Exact Mass389.09
IUPAC Name7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESNCC(=O)c1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H15NO6/c23-10-17(26)13-2-1-3-16-20(13)21(27)29-22(16)14-6-4-11(24)8-18(14)28-19-9-12(25)5-7-15(19)22/h1-9,24-25H,10,23H2
InChIKeyXIHOXJLQVODLFK-UHFFFAOYSA-N
XLogP2.81
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 90302910) is 7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is NCC(=O)c1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is XIHOXJLQVODLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO6/c23-10-17(26)13-2-1-3-16-20(13)21(27)29-22(16)14-6-4-11(24)8-18(14)28-19-9-12(25)5-7-15(19)22/h1-9,24-25H,10,23H2.
What are the key properties of 7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 389.36 g/mol, XLogP of 2.81, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 90302910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).