4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C20H10Cl2O5 — CID 87615965

IUPAC4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILES[2H]c1c([2H])c2c(c(Cl)c1Cl)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C20H10Cl2O5/c21-14-6-3-11-17(18(14)22)20(27-19(11)25)12-4-1-9(23)7-15(12)26-16-8-10(24)2-5-13(16)20/h1-8,23-24H/i3D,6D
InChIKeyZEQUVJCNNHCBMZ-OMYOYQAJSA-N
MW403.21 g/mol
LogP4.97
Rot. Bonds

About 4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 87615965) has the molecular formula C20H10Cl2O5 and a molecular weight of 403.21 g/mol. Its IUPAC name is 4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID87615965
Molecular FormulaC20H10Cl2O5
Molecular Weight403.21 g/mol
Exact Mass402.00
IUPAC Name4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILES[2H]c1c([2H])c2c(c(Cl)c1Cl)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C20H10Cl2O5/c21-14-6-3-11-17(18(14)22)20(27-19(11)25)12-4-1-9(23)7-15(12)26-16-8-10(24)2-5-13(16)20/h1-8,23-24H/i3D,6D
InChIKeyZEQUVJCNNHCBMZ-OMYOYQAJSA-N
XLogP4.97
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.21
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Related Compounds

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Benzyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate
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2,3,4,5-Tetrachloro-6-(6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid
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Phenoltetrachlorophthalein
CID 69495
2',7'-Dichloro-3',6'-dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-ar-carboxylic acid
CID 132525
CID 156588715
CID 156588715
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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 87615965) is 4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is [2H]c1c([2H])c2c(c(Cl)c1Cl)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is ZEQUVJCNNHCBMZ-OMYOYQAJSA-N. The full InChI is InChI=1S/C20H10Cl2O5/c21-14-6-3-11-17(18(14)22)20(27-19(11)25)12-4-1-9(23)7-15(12)26-16-8-10(24)2-5-13(16)20/h1-8,23-24H/i3D,6D.
What are the key properties of 4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 403.21 g/mol, XLogP of 4.97, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 87615965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).