[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate

C48H51F3O11S — CID 175894103

IUPAC[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate
SMILESCCCCCCCCCCCCSC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)C(F)(F)F
InChIInChI=1S/C48H51F3O11S/c1-2-3-4-5-6-7-8-9-10-23-32-63-46(56)41(62-45(55)37-30-21-14-22-31-37)40(61-44(54)36-28-19-13-20-29-36)39(60-43(53)35-26-17-12-18-27-35)38(59-47(57)48(49,50)51)33-58-42(52)34-24-15-11-16-25-34/h11-22,24-31,38-41H,2-10,23,32-33H2,1H3/t38-,39-,40+,41-/m1/s1
InChIKeyJIWBAWCAJUNOIN-PRURZLHWSA-N
MW892.99 g/mol
LogP10.18
Rot. Bonds25

About [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate

[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate (PubChem CID 175894103) has the molecular formula C48H51F3O11S and a molecular weight of 892.99 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate
PubChem CID175894103
Molecular FormulaC48H51F3O11S
Molecular Weight892.99 g/mol
Exact Mass892.31
IUPAC Name[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate
SMILESCCCCCCCCCCCCSC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)C(F)(F)F
InChIInChI=1S/C48H51F3O11S/c1-2-3-4-5-6-7-8-9-10-23-32-63-46(56)41(62-45(55)37-30-21-14-22-31-37)40(61-44(54)36-28-19-13-20-29-36)39(60-43(53)35-26-17-12-18-27-35)38(59-47(57)48(49,50)51)33-58-42(52)34-24-15-11-16-25-34/h11-22,24-31,38-41H,2-10,23,32-33H2,1H3/t38-,39-,40+,41-/m1/s1
InChIKeyJIWBAWCAJUNOIN-PRURZLHWSA-N
XLogP10.18
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.99
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate (CID 175894103) is [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate is CCCCCCCCCCCCSC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)C(F)(F)F.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate?
The InChIKey is JIWBAWCAJUNOIN-PRURZLHWSA-N. The full InChI is InChI=1S/C48H51F3O11S/c1-2-3-4-5-6-7-8-9-10-23-32-63-46(56)41(62-45(55)37-30-21-14-22-31-37)40(61-44(54)36-28-19-13-20-29-36)39(60-43(53)35-26-17-12-18-27-35)38(59-47(57)48(49,50)51)33-58-42(52)34-24-15-11-16-25-34/h11-22,24-31,38-41H,2-10,23,32-33H2,1H3/t38-,39-,40+,41-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate?
[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate has a molecular weight of 892.99 g/mol, XLogP of 10.18, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate is sourced from PubChem (CID 175894103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).