6,7-difluoro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde

C21H10F2O6 — CID 90891102

IUPAC6,7-difluoro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde
SMILESO=Cc1cc2c(c(F)c1F)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C21H10F2O6/c22-18-9(8-24)5-14-17(19(18)23)20(27)29-21(14)12-3-1-10(25)6-15(12)28-16-7-11(26)2-4-13(16)21/h1-8,25-26H
InChIKeyDOLXAAWSYZRSMU-UHFFFAOYSA-N
MW396.30 g/mol
LogP3.76
Rot. Bonds1

About 6,7-difluoro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde

6,7-difluoro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde (PubChem CID 90891102) has the molecular formula C21H10F2O6 and a molecular weight of 396.30 g/mol. Its IUPAC name is 6,7-difluoro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde.

Molecular Properties

Compound Name6,7-difluoro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde
PubChem CID90891102
Molecular FormulaC21H10F2O6
Molecular Weight396.30 g/mol
Exact Mass396.04
IUPAC Name6,7-difluoro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde
SMILESO=Cc1cc2c(c(F)c1F)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C21H10F2O6/c22-18-9(8-24)5-14-17(19(18)23)20(27)29-21(14)12-3-1-10(25)6-15(12)28-16-7-11(26)2-4-13(16)21/h1-8,25-26H
InChIKeyDOLXAAWSYZRSMU-UHFFFAOYSA-N
XLogP3.76
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde?
The IUPAC name of 6,7-difluoro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde (CID 90891102) is 6,7-difluoro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde.
What is the SMILES notation for 6,7-difluoro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde?
The canonical SMILES for 6,7-difluoro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde is O=Cc1cc2c(c(F)c1F)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 6,7-difluoro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde?
The InChIKey is DOLXAAWSYZRSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F2O6/c22-18-9(8-24)5-14-17(19(18)23)20(27)29-21(14)12-3-1-10(25)6-15(12)28-16-7-11(26)2-4-13(16)21/h1-8,25-26H.
What are the key properties of 6,7-difluoro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde?
6,7-difluoro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde has a molecular weight of 396.30 g/mol, XLogP of 3.76, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde is sourced from PubChem (CID 90891102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).