[(2R,3R,6S)-3-benzylsulfanyl-5-oxo-6-phenylmethoxyoxan-2-yl]methyl acetate

C22H24O5S — CID 101189197

IUPAC[(2R,3R,6S)-3-benzylsulfanyl-5-oxo-6-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCc2ccccc2)C(=O)C[C@H]1SCc1ccccc1
InChIInChI=1S/C22H24O5S/c1-16(23)25-14-20-21(28-15-18-10-6-3-7-11-18)12-19(24)22(27-20)26-13-17-8-4-2-5-9-17/h2-11,20-22H,12-15H2,1H3/t20-,21-,22+/m1/s1
InChIKeyWBAITQHKXCBQNC-VSKRKVRLSA-N
MW400.50 g/mol
LogP3.75
Rot. Bonds8

About [(2R,3R,6S)-3-benzylsulfanyl-5-oxo-6-phenylmethoxyoxan-2-yl]methyl acetate

[(2R,3R,6S)-3-benzylsulfanyl-5-oxo-6-phenylmethoxyoxan-2-yl]methyl acetate (PubChem CID 101189197) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(2R,3R,6S)-3-benzylsulfanyl-5-oxo-6-phenylmethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,6S)-3-benzylsulfanyl-5-oxo-6-phenylmethoxyoxan-2-yl]methyl acetate
PubChem CID101189197
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Name[(2R,3R,6S)-3-benzylsulfanyl-5-oxo-6-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCc2ccccc2)C(=O)C[C@H]1SCc1ccccc1
InChIInChI=1S/C22H24O5S/c1-16(23)25-14-20-21(28-15-18-10-6-3-7-11-18)12-19(24)22(27-20)26-13-17-8-4-2-5-9-17/h2-11,20-22H,12-15H2,1H3/t20-,21-,22+/m1/s1
InChIKeyWBAITQHKXCBQNC-VSKRKVRLSA-N
XLogP3.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-3-benzylsulfanyl-5-oxo-6-phenylmethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,6S)-3-benzylsulfanyl-5-oxo-6-phenylmethoxyoxan-2-yl]methyl acetate (CID 101189197) is [(2R,3R,6S)-3-benzylsulfanyl-5-oxo-6-phenylmethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,6S)-3-benzylsulfanyl-5-oxo-6-phenylmethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,6S)-3-benzylsulfanyl-5-oxo-6-phenylmethoxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCc2ccccc2)C(=O)C[C@H]1SCc1ccccc1.
What is the InChIKey of [(2R,3R,6S)-3-benzylsulfanyl-5-oxo-6-phenylmethoxyoxan-2-yl]methyl acetate?
The InChIKey is WBAITQHKXCBQNC-VSKRKVRLSA-N. The full InChI is InChI=1S/C22H24O5S/c1-16(23)25-14-20-21(28-15-18-10-6-3-7-11-18)12-19(24)22(27-20)26-13-17-8-4-2-5-9-17/h2-11,20-22H,12-15H2,1H3/t20-,21-,22+/m1/s1.
What are the key properties of [(2R,3R,6S)-3-benzylsulfanyl-5-oxo-6-phenylmethoxyoxan-2-yl]methyl acetate?
[(2R,3R,6S)-3-benzylsulfanyl-5-oxo-6-phenylmethoxyoxan-2-yl]methyl acetate has a molecular weight of 400.50 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-3-benzylsulfanyl-5-oxo-6-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101189197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).