2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione

C28H28O4S — CID 11134319

IUPAC2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O1
InChIInChI=1S/C28H28O4S/c1-27(2)31-25(29)24(26(30)32-27)19-12-20-33-28(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-11,13-18,24H,12,19-20H2,1-2H3
InChIKeyRWQDWWVQXIIQEU-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.94
Rot. Bonds8

About 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione (PubChem CID 11134319) has the molecular formula C28H28O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione
PubChem CID11134319
Molecular FormulaC28H28O4S
Molecular Weight460.60 g/mol
Exact Mass460.17
IUPAC Name2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O1
InChIInChI=1S/C28H28O4S/c1-27(2)31-25(29)24(26(30)32-27)19-12-20-33-28(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-11,13-18,24H,12,19-20H2,1-2H3
InChIKeyRWQDWWVQXIIQEU-UHFFFAOYSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate
CID 15177784
2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione
CID 102573435
2,2-Dimethyl-4,6-dioxo-5-[3-[(triphenylmethyl)thio]propyl]-1,3-dioxane-5-propanoic acid methylester
CID 11082151
Ethyl 3-oxo-5-tritylsulfanylpentanoate
CID 13541657
Methyl 2-(2-tritylsulfanylacetyl)nonanoate
CID 18364267
Methyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate
CID 18364306
3-[2,2-Dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoic acid
CID 18418096
(3-Ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl hexanoate
CID 19877244
2-[(2-Methylpropan-2-yl)oxycarbonyl]-4-(tritylsulfanylmethyl)pentanedioic acid
CID 21957058
Methyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate
CID 59035938
Dimethyl 2-tritylsulfanylpropanedioate
CID 59715516
2-tert-Butoxycarbonyl-4-tritylsulfanylmethyl-pentanedioic acid 1-tert-butyl ester 5-ethyl ester
CID 69209576

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione (CID 11134319) is 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione?
The InChIKey is RWQDWWVQXIIQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O4S/c1-27(2)31-25(29)24(26(30)32-27)19-12-20-33-28(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-11,13-18,24H,12,19-20H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione has a molecular weight of 460.60 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 11134319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).