methyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate

C26H36O9S — CID 118797335

IUPACmethyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate
SMILESCOC(=O)C1OC(Sc2ccc(C)cc2)C(OC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C
InChIInChI=1S/C26H36O9S/c1-13(2)22(27)32-18-19(33-23(28)14(3)4)21(34-24(29)15(5)6)26(35-20(18)25(30)31-8)36-17-11-9-16(7)10-12-17/h9-15,18-21,26H,1-8H3
InChIKeyOZYYERIRINHSJR-UHFFFAOYSA-N
MW524.63 g/mol
LogP3.69
Rot. Bonds9

About methyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate

methyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate (PubChem CID 118797335) has the molecular formula C26H36O9S and a molecular weight of 524.63 g/mol. Its IUPAC name is methyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate
PubChem CID118797335
Molecular FormulaC26H36O9S
Molecular Weight524.63 g/mol
Exact Mass524.21
IUPAC Namemethyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate
SMILESCOC(=O)C1OC(Sc2ccc(C)cc2)C(OC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C
InChIInChI=1S/C26H36O9S/c1-13(2)22(27)32-18-19(33-23(28)14(3)4)21(34-24(29)15(5)6)26(35-20(18)25(30)31-8)36-17-11-9-16(7)10-12-17/h9-15,18-21,26H,1-8H3
InChIKeyOZYYERIRINHSJR-UHFFFAOYSA-N
XLogP3.69
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate?
The IUPAC name of methyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate (CID 118797335) is methyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate.
What is the SMILES notation for methyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate?
The canonical SMILES for methyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate is COC(=O)C1OC(Sc2ccc(C)cc2)C(OC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C.
What is the InChIKey of methyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate?
The InChIKey is OZYYERIRINHSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O9S/c1-13(2)22(27)32-18-19(33-23(28)14(3)4)21(34-24(29)15(5)6)26(35-20(18)25(30)31-8)36-17-11-9-16(7)10-12-17/h9-15,18-21,26H,1-8H3.
What are the key properties of methyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate?
methyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate has a molecular weight of 524.63 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 118797335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).