3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol

C26H18O6 — CID 70117084

IUPAC3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.Oc1ccccc1
InChIInChI=1S/C20H12O5.C6H6O/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;7-6-4-2-1-3-5-6/h1-10,21-22H;1-5,7H
InChIKeyRDVBMBKZSHAFIW-UHFFFAOYSA-N
MW426.42 g/mol
LogP5.06
Rot. Bonds

About 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol (PubChem CID 70117084) has the molecular formula C26H18O6 and a molecular weight of 426.42 g/mol. Its IUPAC name is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol.

Molecular Properties

Compound Name3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
PubChem CID70117084
Molecular FormulaC26H18O6
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.Oc1ccccc1
InChIInChI=1S/C20H12O5.C6H6O/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;7-6-4-2-1-3-5-6/h1-10,21-22H;1-5,7H
InChIKeyRDVBMBKZSHAFIW-UHFFFAOYSA-N
XLogP5.06
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.42
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol?
The IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol (CID 70117084) is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol.
What is the SMILES notation for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol?
The canonical SMILES for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.Oc1ccccc1.
What is the InChIKey of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol?
The InChIKey is RDVBMBKZSHAFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O5.C6H6O/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;7-6-4-2-1-3-5-6/h1-10,21-22H;1-5,7H.
What are the key properties of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol?
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol has a molecular weight of 426.42 g/mol, XLogP of 5.06, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol is sourced from PubChem (CID 70117084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).