spiro[1H-2-benzofuran-3,9'-3,9a-dihydroxanthene]-3',6'-diol

C20H16O4 — CID 159219577

IUPACspiro[1H-2-benzofuran-3,9'-3,9a-dihydroxanthene]-3',6'-diol
SMILESOc1ccc2c(c1)OC1=CC(O)C=CC1C21OCc2ccccc21
InChIInChI=1S/C20H16O4/c21-13-5-7-16-18(9-13)24-19-10-14(22)6-8-17(19)20(16)15-4-2-1-3-12(15)11-23-20/h1-10,13,16,21-22H,11H2
InChIKeyPIDDGVQYKQNPST-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.99
Rot. Bonds

About spiro[1H-2-benzofuran-3,9'-3,9a-dihydroxanthene]-3',6'-diol

spiro[1H-2-benzofuran-3,9'-3,9a-dihydroxanthene]-3',6'-diol (PubChem CID 159219577) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is spiro[1H-2-benzofuran-3,9'-3,9a-dihydroxanthene]-3',6'-diol.

Molecular Properties

Compound Namespiro[1H-2-benzofuran-3,9'-3,9a-dihydroxanthene]-3',6'-diol
PubChem CID159219577
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Namespiro[1H-2-benzofuran-3,9'-3,9a-dihydroxanthene]-3',6'-diol
SMILESOc1ccc2c(c1)OC1=CC(O)C=CC1C21OCc2ccccc21
InChIInChI=1S/C20H16O4/c21-13-5-7-16-18(9-13)24-19-10-14(22)6-8-17(19)20(16)15-4-2-1-3-12(15)11-23-20/h1-10,13,16,21-22H,11H2
InChIKeyPIDDGVQYKQNPST-UHFFFAOYSA-N
XLogP2.99
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

spiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol
CID 21240933
4'-chlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol
CID 143532366
(3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione
CID 40649136
3,3-dimethyl-1H-2-benzofuran-5-ol
CID 57076460
(3R)-3,6-dihydroxyspiro[2,3-dihydroxanthene-9,3'-2-benzofuran]-1'-one
CID 166724679
spiro[5H-1,3-oxazole-4,9'-xanthene]-3'-ol
CID 123865823
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-ol
CID 141458229
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[3a,7a-dihydro-2-benzofuran-3,9'-xanthene]-1-one
CID 18625251
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione
CID 67448179

Frequently Asked Questions

What is the IUPAC name of spiro[1H-2-benzofuran-3,9'-3,9a-dihydroxanthene]-3',6'-diol?
The IUPAC name of spiro[1H-2-benzofuran-3,9'-3,9a-dihydroxanthene]-3',6'-diol (CID 159219577) is spiro[1H-2-benzofuran-3,9'-3,9a-dihydroxanthene]-3',6'-diol.
What is the SMILES notation for spiro[1H-2-benzofuran-3,9'-3,9a-dihydroxanthene]-3',6'-diol?
The canonical SMILES for spiro[1H-2-benzofuran-3,9'-3,9a-dihydroxanthene]-3',6'-diol is Oc1ccc2c(c1)OC1=CC(O)C=CC1C21OCc2ccccc21.
What is the InChIKey of spiro[1H-2-benzofuran-3,9'-3,9a-dihydroxanthene]-3',6'-diol?
The InChIKey is PIDDGVQYKQNPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4/c21-13-5-7-16-18(9-13)24-19-10-14(22)6-8-17(19)20(16)15-4-2-1-3-12(15)11-23-20/h1-10,13,16,21-22H,11H2.
What are the key properties of spiro[1H-2-benzofuran-3,9'-3,9a-dihydroxanthene]-3',6'-diol?
spiro[1H-2-benzofuran-3,9'-3,9a-dihydroxanthene]-3',6'-diol has a molecular weight of 320.34 g/mol, XLogP of 2.99, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1H-2-benzofuran-3,9'-3,9a-dihydroxanthene]-3',6'-diol is sourced from PubChem (CID 159219577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).