1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate

C23H37F3O9S — CID 59853278

IUPAC1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)OCSCC(C)C(C)=O)C(=O)OCCC(F)(F)F
InChIInChI=1S/C23H37F3O9S/c1-7-22(6,19(30)32-9-8-23(24,25)26)13-21(4,5)18(29)33-10-17(28)11-34-20(31)35-14-36-12-15(2)16(3)27/h15,17,28H,7-14H2,1-6H3
InChIKeyCHKNOJAQPRWDGI-UHFFFAOYSA-N
MW546.60 g/mol
LogP4.29
Rot. Bonds16

About 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate

1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 59853278) has the molecular formula C23H37F3O9S and a molecular weight of 546.60 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID59853278
Molecular FormulaC23H37F3O9S
Molecular Weight546.60 g/mol
Exact Mass546.21
IUPAC Name1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)OCSCC(C)C(C)=O)C(=O)OCCC(F)(F)F
InChIInChI=1S/C23H37F3O9S/c1-7-22(6,19(30)32-9-8-23(24,25)26)13-21(4,5)18(29)33-10-17(28)11-34-20(31)35-14-36-12-15(2)16(3)27/h15,17,28H,7-14H2,1-6H3
InChIKeyCHKNOJAQPRWDGI-UHFFFAOYSA-N
XLogP4.29
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 59853278) is 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCC(O)COC(=O)OCSCC(C)C(C)=O)C(=O)OCCC(F)(F)F.
What is the InChIKey of 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is CHKNOJAQPRWDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3O9S/c1-7-22(6,19(30)32-9-8-23(24,25)26)13-21(4,5)18(29)33-10-17(28)11-34-20(31)35-14-36-12-15(2)16(3)27/h15,17,28H,7-14H2,1-6H3.
What are the key properties of 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 546.60 g/mol, XLogP of 4.29, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-hydroxy-3-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]propyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 59853278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).