[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)-isothiocyanatomethyl] acetate

C24H15NO7S — CID 140772109

IUPAC[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)-isothiocyanatomethyl] acetate
SMILESCC(=O)OC(N=C=S)c1cc(O)cc2c1C1(OC(=O)c3ccccc31)c1ccc(O)cc1O2
InChIInChI=1S/C24H15NO7S/c1-12(26)30-22(25-11-33)16-8-14(28)10-20-21(16)24(18-7-6-13(27)9-19(18)31-20)17-5-3-2-4-15(17)23(29)32-24/h2-10,22,27-28H,1H3
InChIKeySFWPYPPAMCTRQD-UHFFFAOYSA-N
MW461.45 g/mol
LogP4.33
Rot. Bonds3

About [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)-isothiocyanatomethyl] acetate

[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)-isothiocyanatomethyl] acetate (PubChem CID 140772109) has the molecular formula C24H15NO7S and a molecular weight of 461.45 g/mol. Its IUPAC name is [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)-isothiocyanatomethyl] acetate.

Molecular Properties

Compound Name[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)-isothiocyanatomethyl] acetate
PubChem CID140772109
Molecular FormulaC24H15NO7S
Molecular Weight461.45 g/mol
Exact Mass461.06
IUPAC Name[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)-isothiocyanatomethyl] acetate
SMILESCC(=O)OC(N=C=S)c1cc(O)cc2c1C1(OC(=O)c3ccccc31)c1ccc(O)cc1O2
InChIInChI=1S/C24H15NO7S/c1-12(26)30-22(25-11-33)16-8-14(28)10-20-21(16)24(18-7-6-13(27)9-19(18)31-20)17-5-3-2-4-15(17)23(29)32-24/h2-10,22,27-28H,1H3
InChIKeySFWPYPPAMCTRQD-UHFFFAOYSA-N
XLogP4.33
TPSA114.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)-isothiocyanatomethyl] acetate?
The IUPAC name of [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)-isothiocyanatomethyl] acetate (CID 140772109) is [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)-isothiocyanatomethyl] acetate.
What is the SMILES notation for [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)-isothiocyanatomethyl] acetate?
The canonical SMILES for [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)-isothiocyanatomethyl] acetate is CC(=O)OC(N=C=S)c1cc(O)cc2c1C1(OC(=O)c3ccccc31)c1ccc(O)cc1O2.
What is the InChIKey of [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)-isothiocyanatomethyl] acetate?
The InChIKey is SFWPYPPAMCTRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NO7S/c1-12(26)30-22(25-11-33)16-8-14(28)10-20-21(16)24(18-7-6-13(27)9-19(18)31-20)17-5-3-2-4-15(17)23(29)32-24/h2-10,22,27-28H,1H3.
What are the key properties of [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)-isothiocyanatomethyl] acetate?
[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)-isothiocyanatomethyl] acetate has a molecular weight of 461.45 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-1'-yl)-isothiocyanatomethyl] acetate is sourced from PubChem (CID 140772109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).