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

C22H35F3O8S — CID 90260041

IUPAC1-O-[2-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]ethyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCOC(=O)OCSCC(C)C(C)=O)C(=O)OCCC(F)(F)F
InChIInChI=1S/C22H35F3O8S/c1-7-21(6,18(28)30-9-8-22(23,24)25)13-20(4,5)17(27)31-10-11-32-19(29)33-14-34-12-15(2)16(3)26/h15H,7-14H2,1-6H3
InChIKeyPVBPPPSEKWLALA-UHFFFAOYSA-N
MW516.58 g/mol
LogP4.93
Rot. Bonds15

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

1-O-[2-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]ethyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 90260041) has the molecular formula C22H35F3O8S and a molecular weight of 516.58 g/mol. Its IUPAC name is 1-O-[2-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]ethyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]ethyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID90260041
Molecular FormulaC22H35F3O8S
Molecular Weight516.58 g/mol
Exact Mass516.20
IUPAC Name1-O-[2-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]ethyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCOC(=O)OCSCC(C)C(C)=O)C(=O)OCCC(F)(F)F
InChIInChI=1S/C22H35F3O8S/c1-7-21(6,18(28)30-9-8-22(23,24)25)13-20(4,5)17(27)31-10-11-32-19(29)33-14-34-12-15(2)16(3)26/h15H,7-14H2,1-6H3
InChIKeyPVBPPPSEKWLALA-UHFFFAOYSA-N
XLogP4.93
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]ethyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]ethyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 90260041) is 1-O-[2-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]ethyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]ethyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]ethyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCCOC(=O)OCSCC(C)C(C)=O)C(=O)OCCC(F)(F)F.
What is the InChIKey of 1-O-[2-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]ethyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is PVBPPPSEKWLALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3O8S/c1-7-21(6,18(28)30-9-8-22(23,24)25)13-20(4,5)17(27)31-10-11-32-19(29)33-14-34-12-15(2)16(3)26/h15H,7-14H2,1-6H3.
What are the key properties of 1-O-[2-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]ethyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-[2-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]ethyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 516.58 g/mol, XLogP of 4.93, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[(2-methyl-3-oxobutyl)sulfanylmethoxycarbonyloxy]ethyl] 5-O-(3,3,3-trifluoropropyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 90260041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).