3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C20H13NO6 — CID 165403619

IUPAC3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)cc(NO)c32)c2ccccc21
InChIInChI=1S/C20H13NO6/c22-10-5-6-14-16(8-10)26-17-9-11(23)7-15(21-25)18(17)20(14)13-4-2-1-3-12(13)19(24)27-20/h1-9,21-23,25H
InChIKeyWIKVJCAKOSJALY-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.47
Rot. Bonds1

About 3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 165403619) has the molecular formula C20H13NO6 and a molecular weight of 363.33 g/mol. Its IUPAC name is 3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID165403619
Molecular FormulaC20H13NO6
Molecular Weight363.33 g/mol
Exact Mass363.07
IUPAC Name3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)cc(NO)c32)c2ccccc21
InChIInChI=1S/C20H13NO6/c22-10-5-6-14-16(8-10)26-17-9-11(23)7-15(21-25)18(17)20(14)13-4-2-1-3-12(13)19(24)27-20/h1-9,21-23,25H
InChIKeyWIKVJCAKOSJALY-UHFFFAOYSA-N
XLogP3.47
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
1'-(2-bromoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155928253
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;diphenylmethanone
CID 68707787
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354
amino dihydrogen phosphite;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174660209
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine
CID 134495246

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 165403619) is 3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(O)cc3Oc3cc(O)cc(NO)c32)c2ccccc21.
What is the InChIKey of 3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is WIKVJCAKOSJALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO6/c22-10-5-6-14-16(8-10)26-17-9-11(23)7-15(21-25)18(17)20(14)13-4-2-1-3-12(13)19(24)27-20/h1-9,21-23,25H.
What are the key properties of 3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 363.33 g/mol, XLogP of 3.47, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 165403619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).