[(2S,3R,4R,5S,6R)-4-benzoyloxy-2-methyl-6-methylsulfanyl-5-phenylmethoxyoxan-3-yl] benzoate

C28H28O6S — CID 139068317

IUPAC[(2S,3R,4R,5S,6R)-4-benzoyloxy-2-methyl-6-methylsulfanyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESCS[C@H]1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H28O6S/c1-19-23(33-26(29)21-14-8-4-9-15-21)24(34-27(30)22-16-10-5-11-17-22)25(28(32-19)35-2)31-18-20-12-6-3-7-13-20/h3-17,19,23-25,28H,18H2,1-2H3/t19-,23+,24+,25-,28+/m0/s1
InChIKeyRASWAOKKTFGKIC-FOYCXMJKSA-N
MW492.59 g/mol
LogP5.13
Rot. Bonds8

About [(2S,3R,4R,5S,6R)-4-benzoyloxy-2-methyl-6-methylsulfanyl-5-phenylmethoxyoxan-3-yl] benzoate

[(2S,3R,4R,5S,6R)-4-benzoyloxy-2-methyl-6-methylsulfanyl-5-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 139068317) has the molecular formula C28H28O6S and a molecular weight of 492.59 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-4-benzoyloxy-2-methyl-6-methylsulfanyl-5-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-4-benzoyloxy-2-methyl-6-methylsulfanyl-5-phenylmethoxyoxan-3-yl] benzoate
PubChem CID139068317
Molecular FormulaC28H28O6S
Molecular Weight492.59 g/mol
Exact Mass492.16
IUPAC Name[(2S,3R,4R,5S,6R)-4-benzoyloxy-2-methyl-6-methylsulfanyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESCS[C@H]1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H28O6S/c1-19-23(33-26(29)21-14-8-4-9-15-21)24(34-27(30)22-16-10-5-11-17-22)25(28(32-19)35-2)31-18-20-12-6-3-7-13-20/h3-17,19,23-25,28H,18H2,1-2H3/t19-,23+,24+,25-,28+/m0/s1
InChIKeyRASWAOKKTFGKIC-FOYCXMJKSA-N
XLogP5.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-4-benzoyloxy-2-methyl-6-methylsulfanyl-5-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S,6R)-4-benzoyloxy-2-methyl-6-methylsulfanyl-5-phenylmethoxyoxan-3-yl] benzoate (CID 139068317) is [(2S,3R,4R,5S,6R)-4-benzoyloxy-2-methyl-6-methylsulfanyl-5-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-4-benzoyloxy-2-methyl-6-methylsulfanyl-5-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-4-benzoyloxy-2-methyl-6-methylsulfanyl-5-phenylmethoxyoxan-3-yl] benzoate is CS[C@H]1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4R,5S,6R)-4-benzoyloxy-2-methyl-6-methylsulfanyl-5-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is RASWAOKKTFGKIC-FOYCXMJKSA-N. The full InChI is InChI=1S/C28H28O6S/c1-19-23(33-26(29)21-14-8-4-9-15-21)24(34-27(30)22-16-10-5-11-17-22)25(28(32-19)35-2)31-18-20-12-6-3-7-13-20/h3-17,19,23-25,28H,18H2,1-2H3/t19-,23+,24+,25-,28+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-4-benzoyloxy-2-methyl-6-methylsulfanyl-5-phenylmethoxyoxan-3-yl] benzoate?
[(2S,3R,4R,5S,6R)-4-benzoyloxy-2-methyl-6-methylsulfanyl-5-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 492.59 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-4-benzoyloxy-2-methyl-6-methylsulfanyl-5-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 139068317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).