methyl 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate

C32H34O6S — CID 11082151

IUPACmethyl 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate
SMILESCOC(=O)CCC1(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C32H34O6S/c1-30(2)37-28(34)31(29(35)38-30,22-20-27(33)36-3)21-13-23-39-32(24-14-7-4-8-15-24,25-16-9-5-10-17-25)26-18-11-6-12-19-26/h4-12,14-19H,13,20-23H2,1-3H3
InChIKeyLZICFINGWPMWMI-UHFFFAOYSA-N
MW546.69 g/mol
LogP6.27
Rot. Bonds11

About methyl 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate

methyl 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate (PubChem CID 11082151) has the molecular formula C32H34O6S and a molecular weight of 546.69 g/mol. Its IUPAC name is methyl 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate
PubChem CID11082151
Molecular FormulaC32H34O6S
Molecular Weight546.69 g/mol
Exact Mass546.21
IUPAC Namemethyl 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate
SMILESCOC(=O)CCC1(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C32H34O6S/c1-30(2)37-28(34)31(29(35)38-30,22-20-27(33)36-3)21-13-23-39-32(24-14-7-4-8-15-24,25-16-9-5-10-17-25)26-18-11-6-12-19-26/h4-12,14-19H,13,20-23H2,1-3H3
InChIKeyLZICFINGWPMWMI-UHFFFAOYSA-N
XLogP6.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 56.27
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 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

5-O-methyl 1-O-[3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
CID 162700739
6-[(Triphenylmethyl)thio]-1,3,3-hexanetricarboxylic acid
CID 11081508
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
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 dodecanoate
CID 19877228
(3-Ethyl-8,10-diphenyl-1,5-dioxa-9-thiaspiro[5.5]undecan-3-yl)methyl hexanoate
CID 19877244
Methyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-7-tritylsulfanylheptanoate
CID 59035938
2-tert-Butoxycarbonyl-4-tritylsulfanylmethyl-pentanedioic acid 1-tert-butyl ester 5-ethyl ester
CID 69209576
2-tert-Butoxycarbonyl-4-tritylsulfanylmethyl-pentanedioic acid 1-tert-butyl ester
CID 69212468
3-[4,6-Dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid
CID 70122509

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate?
The IUPAC name of methyl 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate (CID 11082151) is methyl 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate?
The canonical SMILES for methyl 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate is COC(=O)CCC1(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)OC1=O.
What is the InChIKey of methyl 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate?
The InChIKey is LZICFINGWPMWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O6S/c1-30(2)37-28(34)31(29(35)38-30,22-20-27(33)36-3)21-13-23-39-32(24-14-7-4-8-15-24,25-16-9-5-10-17-25)26-18-11-6-12-19-26/h4-12,14-19H,13,20-23H2,1-3H3.
What are the key properties of methyl 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate?
methyl 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate has a molecular weight of 546.69 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,2-dimethyl-4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]propanoate is sourced from PubChem (CID 11082151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).