[(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate

C22H24O5S — CID 134971323

IUPAC[(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate
SMILESCCS[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(C)O1
InChIInChI=1S/C22H24O5S/c1-3-28-19-14-18(26-21(23)16-10-6-4-7-11-16)20(15(2)25-19)27-22(24)17-12-8-5-9-13-17/h4-13,15,18-20H,3,14H2,1-2H3/t15?,18-,19+,20-/m1/s1
InChIKeyIQAGUHGELGLRNT-FOUFQHLJSA-N
MW400.50 g/mol
LogP4.33
Rot. Bonds6

About [(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate

[(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate (PubChem CID 134971323) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate
PubChem CID134971323
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Name[(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate
SMILESCCS[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(C)O1
InChIInChI=1S/C22H24O5S/c1-3-28-19-14-18(26-21(23)16-10-6-4-7-11-16)20(15(2)25-19)27-22(24)17-12-8-5-9-13-17/h4-13,15,18-20H,3,14H2,1-2H3/t15?,18-,19+,20-/m1/s1
InChIKeyIQAGUHGELGLRNT-FOUFQHLJSA-N
XLogP4.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 8437
Glyceryl tribenzoate
CID 61156
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CID 517637
Neopentyl glycol dibenzoate
CID 20169
Triethylene glycol dibenzoate
CID 67123
Trimethylpentanediyl dibenzoate
CID 107080
(+)-Zeylenol
CID 14283260
2-(2-(Benzoyloxy)propoxy)-1-propanol 1-benzoate
CID 89272
1,2,3,4-Butanetetrol, 1,4-dibenzoate, (R*,R*)-
CID 569984
(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
Mls002667962
CID 245826

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate?
The IUPAC name of [(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate (CID 134971323) is [(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate.
What is the SMILES notation for [(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate?
The canonical SMILES for [(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate is CCS[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(C)O1.
What is the InChIKey of [(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate?
The InChIKey is IQAGUHGELGLRNT-FOUFQHLJSA-N. The full InChI is InChI=1S/C22H24O5S/c1-3-28-19-14-18(26-21(23)16-10-6-4-7-11-16)20(15(2)25-19)27-22(24)17-12-8-5-9-13-17/h4-13,15,18-20H,3,14H2,1-2H3/t15?,18-,19+,20-/m1/s1.
What are the key properties of [(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate?
[(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate has a molecular weight of 400.50 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate is sourced from PubChem (CID 134971323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).