methyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate

C33H36O6S — CID 59035938

IUPACmethyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate
SMILESCOC(=O)CCC(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C33H36O6S/c1-32(2)38-30(35)29(31(36)39-32)24(21-22-28(34)37-3)14-13-23-40-33(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-12,15-20,24,29H,13-14,21-23H2,1-3H3
InChIKeyYWWVGOGEUTXMFY-UHFFFAOYSA-N
MW560.71 g/mol
LogP6.51
Rot. Bonds12

About methyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate

methyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate (PubChem CID 59035938) has the molecular formula C33H36O6S and a molecular weight of 560.71 g/mol. Its IUPAC name is methyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate.

Molecular Properties

Compound Namemethyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate
PubChem CID59035938
Molecular FormulaC33H36O6S
Molecular Weight560.71 g/mol
Exact Mass560.22
IUPAC Namemethyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate
SMILESCOC(=O)CCC(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C33H36O6S/c1-32(2)38-30(35)29(31(36)39-32)24(21-22-28(34)37-3)14-13-23-40-33(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-12,15-20,24,29H,13-14,21-23H2,1-3H3
InChIKeyYWWVGOGEUTXMFY-UHFFFAOYSA-N
XLogP6.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate with MolForge

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Related Compounds

diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate
CID 15177784
dimethyl 2-((S)-2-((S)-benzylsulfinyl)-2-phenylethyl)malonate
CID 168300001
2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione
CID 102573435
(3R,5R)-3-Heptyl-5-tritylsulfanylmethyl-dihydrofuran-2-one
CID 9826097
(3R,5S)-3-heptyl-5-(tritylsulfanylmethyl)oxolan-2-one
CID 9912700
2,2-Dimethyl-4,6-dioxo-5-[3-[(triphenylmethyl)thio]propyl]-1,3-dioxane-5-propanoic acid methylester
CID 11082151
2,2-Dimethyl-5-(3-((triphenylmethyl)thio]propyl]-1,3-dioxane-4,6-dione
CID 11134319
Methyl 5-phenyl-2-(2-tritylsulfanylacetyl)pentanoate
CID 18364261
Methyl 2-(2-tritylsulfanylacetyl)nonanoate
CID 18364267
Methyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate
CID 18364280
2-(1-Hydroxy-2-tritylsulfanylethyl)nonanoic acid
CID 18364291
Methyl 4-methyl-2-(2-tritylsulfanylacetyl)pentanoate
CID 18364306

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate?
The IUPAC name of methyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate (CID 59035938) is methyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate.
What is the SMILES notation for methyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate?
The canonical SMILES for methyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate is COC(=O)CCC(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of methyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate?
The InChIKey is YWWVGOGEUTXMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O6S/c1-32(2)38-30(35)29(31(36)39-32)24(21-22-28(34)37-3)14-13-23-40-33(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-12,15-20,24,29H,13-14,21-23H2,1-3H3.
What are the key properties of methyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate?
methyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate has a molecular weight of 560.71 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate is sourced from PubChem (CID 59035938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).