5-[10,10-dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C32H26O6S — CID 143462457

IUPAC5-[10,10-dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc(-c2ccc3c(c2)S(O)(O)c2cc(-c4ccccc4)ccc2C3=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C32H26O6S/c1-19-9-11-21(12-10-19)23-14-16-25-27(18-23)39(35,36)26-17-22(20-7-5-4-6-8-20)13-15-24(26)28(25)29-30(33)37-32(2,3)38-31(29)34/h4-18,35-36H,1-3H3
InChIKeyIPEDWYMXQFJITM-UHFFFAOYSA-N
MW538.62 g/mol
LogP7.45
Rot. Bonds2

About 5-[10,10-dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[10,10-dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 143462457) has the molecular formula C32H26O6S and a molecular weight of 538.62 g/mol. Its IUPAC name is 5-[10,10-dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[10,10-dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID143462457
Molecular FormulaC32H26O6S
Molecular Weight538.62 g/mol
Exact Mass538.15
IUPAC Name5-[10,10-dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc(-c2ccc3c(c2)S(O)(O)c2cc(-c4ccccc4)ccc2C3=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C32H26O6S/c1-19-9-11-21(12-10-19)23-14-16-25-27(18-23)39(35,36)26-17-22(20-7-5-4-6-8-20)13-15-24(26)28(25)29-30(33)37-32(2,3)38-31(29)34/h4-18,35-36H,1-3H3
InChIKeyIPEDWYMXQFJITM-UHFFFAOYSA-N
XLogP7.45
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[10,10-dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[10,10-dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 143462457) is 5-[10,10-dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[10,10-dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[10,10-dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1ccc(-c2ccc3c(c2)S(O)(O)c2cc(-c4ccccc4)ccc2C3=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 5-[10,10-dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is IPEDWYMXQFJITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O6S/c1-19-9-11-21(12-10-19)23-14-16-25-27(18-23)39(35,36)26-17-22(20-7-5-4-6-8-20)13-15-24(26)28(25)29-30(33)37-32(2,3)38-31(29)34/h4-18,35-36H,1-3H3.
What are the key properties of 5-[10,10-dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[10,10-dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 538.62 g/mol, XLogP of 7.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10,10-dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 143462457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).