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

C21H12O7 — CID 14647123

IUPAC3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid
SMILESO=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3C(=O)O)c2ccccc21
InChIInChI=1S/C21H12O7/c22-10-5-6-13-16(9-10)27-18-14(7-8-15(23)17(18)19(24)25)21(13)12-4-2-1-3-11(12)20(26)28-21/h1-9,22-23H,(H,24,25)
InChIKeyKSXSHNOGQYDMOR-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.36
Rot. Bonds1

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

3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid (PubChem CID 14647123) has the molecular formula C21H12O7 and a molecular weight of 376.32 g/mol. Its IUPAC name is 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid.

Molecular Properties

Compound Name3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid
PubChem CID14647123
Molecular FormulaC21H12O7
Molecular Weight376.32 g/mol
Exact Mass376.06
IUPAC Name3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid
SMILESO=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3C(=O)O)c2ccccc21
InChIInChI=1S/C21H12O7/c22-10-5-6-13-16(9-10)27-18-14(7-8-15(23)17(18)19(24)25)21(13)12-4-2-1-3-11(12)20(26)28-21/h1-9,22-23H,(H,24,25)
InChIKeyKSXSHNOGQYDMOR-UHFFFAOYSA-N
XLogP3.36
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea
CID 162511997
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid
CID 155691847
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;diphenylmethanone
CID 68707787
3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 14876464
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19609090

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid?
The IUPAC name of 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid (CID 14647123) is 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid.
What is the SMILES notation for 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid?
The canonical SMILES for 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid is O=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3C(=O)O)c2ccccc21.
What is the InChIKey of 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid?
The InChIKey is KSXSHNOGQYDMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O7/c22-10-5-6-13-16(9-10)27-18-14(7-8-15(23)17(18)19(24)25)21(13)12-4-2-1-3-11(12)20(26)28-21/h1-9,22-23H,(H,24,25).
What are the key properties of 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid?
3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid has a molecular weight of 376.32 g/mol, XLogP of 3.36, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid is sourced from PubChem (CID 14647123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).