4',5'-dichlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol

C20H12Cl2O4 — CID 66813638

IUPAC4',5'-dichlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol
SMILESOc1ccc2c(c1Cl)Oc1c(ccc(O)c1Cl)C21OCc2ccccc21
InChIInChI=1S/C20H12Cl2O4/c21-16-14(23)7-5-12-18(16)26-19-13(6-8-15(24)17(19)22)20(12)11-4-2-1-3-10(11)9-25-20/h1-8,23-24H,9H2
InChIKeyGPCPZLHYVRVZDD-UHFFFAOYSA-N
MW387.22 g/mol
LogP5.33
Rot. Bonds

About 4',5'-dichlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol

4',5'-dichlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol (PubChem CID 66813638) has the molecular formula C20H12Cl2O4 and a molecular weight of 387.22 g/mol. Its IUPAC name is 4',5'-dichlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol.

Molecular Properties

Compound Name4',5'-dichlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol
PubChem CID66813638
Molecular FormulaC20H12Cl2O4
Molecular Weight387.22 g/mol
Exact Mass386.01
IUPAC Name4',5'-dichlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol
SMILESOc1ccc2c(c1Cl)Oc1c(ccc(O)c1Cl)C21OCc2ccccc21
InChIInChI=1S/C20H12Cl2O4/c21-16-14(23)7-5-12-18(16)26-19-13(6-8-15(24)17(19)22)20(12)11-4-2-1-3-10(11)9-25-20/h1-8,23-24H,9H2
InChIKeyGPCPZLHYVRVZDD-UHFFFAOYSA-N
XLogP5.33
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.22
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4',5'-dichlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol?
The IUPAC name of 4',5'-dichlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol (CID 66813638) is 4',5'-dichlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol.
What is the SMILES notation for 4',5'-dichlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol?
The canonical SMILES for 4',5'-dichlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol is Oc1ccc2c(c1Cl)Oc1c(ccc(O)c1Cl)C21OCc2ccccc21.
What is the InChIKey of 4',5'-dichlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol?
The InChIKey is GPCPZLHYVRVZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2O4/c21-16-14(23)7-5-12-18(16)26-19-13(6-8-15(24)17(19)22)20(12)11-4-2-1-3-10(11)9-25-20/h1-8,23-24H,9H2.
What are the key properties of 4',5'-dichlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol?
4',5'-dichlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol has a molecular weight of 387.22 g/mol, XLogP of 5.33, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4',5'-dichlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol is sourced from PubChem (CID 66813638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).