3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide

C25H24NO8PS2 — CID 87478995

IUPAC3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide
SMILESCNC(=O)CSP(=S)(OC)OC.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C5H12NO3PS2/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;1-6-5(7)4-12-10(11,8-2)9-3/h1-10,21-22H;4H2,1-3H3,(H,6,7)
InChIKeyFIFXSLMNJAREHT-UHFFFAOYSA-N
MW561.57 g/mol
LogP4.65
Rot. Bonds5

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

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide (PubChem CID 87478995) has the molecular formula C25H24NO8PS2 and a molecular weight of 561.57 g/mol. Its IUPAC name is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide.

Molecular Properties

Compound Name3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide
PubChem CID87478995
Molecular FormulaC25H24NO8PS2
Molecular Weight561.57 g/mol
Exact Mass561.07
IUPAC Name3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide
SMILESCNC(=O)CSP(=S)(OC)OC.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C5H12NO3PS2/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;1-6-5(7)4-12-10(11,8-2)9-3/h1-10,21-22H;4H2,1-3H3,(H,6,7)
InChIKeyFIFXSLMNJAREHT-UHFFFAOYSA-N
XLogP4.65
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide?
The IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide (CID 87478995) is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide.
What is the SMILES notation for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide?
The canonical SMILES for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide is CNC(=O)CSP(=S)(OC)OC.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.
What is the InChIKey of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide?
The InChIKey is FIFXSLMNJAREHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O5.C5H12NO3PS2/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;1-6-5(7)4-12-10(11,8-2)9-3/h1-10,21-22H;4H2,1-3H3,(H,6,7).
What are the key properties of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide?
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide has a molecular weight of 561.57 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide is sourced from PubChem (CID 87478995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).