3',6'-dihydroxy-5-(hydroxymethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxamide

C22H15NO7 — CID 54173706

IUPAC3',6'-dihydroxy-5-(hydroxymethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxamide
SMILESNC(=O)c1c(CO)ccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H15NO7/c23-20(27)18-10(9-24)1-4-15-19(18)21(28)30-22(15)13-5-2-11(25)7-16(13)29-17-8-12(26)3-6-14(17)22/h1-8,24-26H,9H2,(H2,23,27)
InChIKeyOWTWVTSHRSRZGQ-UHFFFAOYSA-N
MW405.36 g/mol
LogP2.26
Rot. Bonds2

About 3',6'-dihydroxy-5-(hydroxymethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxamide

3',6'-dihydroxy-5-(hydroxymethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxamide (PubChem CID 54173706) has the molecular formula C22H15NO7 and a molecular weight of 405.36 g/mol. Its IUPAC name is 3',6'-dihydroxy-5-(hydroxymethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxamide.

Molecular Properties

Compound Name3',6'-dihydroxy-5-(hydroxymethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxamide
PubChem CID54173706
Molecular FormulaC22H15NO7
Molecular Weight405.36 g/mol
Exact Mass405.08
IUPAC Name3',6'-dihydroxy-5-(hydroxymethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxamide
SMILESNC(=O)c1c(CO)ccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H15NO7/c23-20(27)18-10(9-24)1-4-15-19(18)21(28)30-22(15)13-5-2-11(25)7-16(13)29-17-8-12(26)3-6-14(17)22/h1-8,24-26H,9H2,(H2,23,27)
InChIKeyOWTWVTSHRSRZGQ-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-5-(hydroxymethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxamide?
The IUPAC name of 3',6'-dihydroxy-5-(hydroxymethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxamide (CID 54173706) is 3',6'-dihydroxy-5-(hydroxymethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxamide.
What is the SMILES notation for 3',6'-dihydroxy-5-(hydroxymethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxamide?
The canonical SMILES for 3',6'-dihydroxy-5-(hydroxymethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxamide is NC(=O)c1c(CO)ccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 3',6'-dihydroxy-5-(hydroxymethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxamide?
The InChIKey is OWTWVTSHRSRZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO7/c23-20(27)18-10(9-24)1-4-15-19(18)21(28)30-22(15)13-5-2-11(25)7-16(13)29-17-8-12(26)3-6-14(17)22/h1-8,24-26H,9H2,(H2,23,27).
What are the key properties of 3',6'-dihydroxy-5-(hydroxymethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxamide?
3',6'-dihydroxy-5-(hydroxymethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxamide has a molecular weight of 405.36 g/mol, XLogP of 2.26, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-5-(hydroxymethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxamide is sourced from PubChem (CID 54173706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).