diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C32H33N2O8PS — CID 87154510

IUPACdiethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C12H21N2O3PS/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;1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h1-10,21-22H;8-9H,6-7H2,1-5H3
InChIKeyURMWZYIFJZUFEV-UHFFFAOYSA-N
MW636.66 g/mol
LogP7.25
Rot. Bonds7

About diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 87154510) has the molecular formula C32H33N2O8PS and a molecular weight of 636.66 g/mol. Its IUPAC name is diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Namediethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID87154510
Molecular FormulaC32H33N2O8PS
Molecular Weight636.66 g/mol
Exact Mass636.17
IUPAC Namediethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C12H21N2O3PS/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;1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h1-10,21-22H;8-9H,6-7H2,1-5H3
InChIKeyURMWZYIFJZUFEV-UHFFFAOYSA-N
XLogP7.25
TPSA129.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.66
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 87154510) is diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.
What is the InChIKey of diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is URMWZYIFJZUFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O5.C12H21N2O3PS/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;1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h1-10,21-22H;8-9H,6-7H2,1-5H3.
What are the key properties of diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 636.66 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 87154510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).