[(2S,3R,4R,5S,6S)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-3-yl] acetate

C25H32O6S — CID 25178491

IUPAC[(2S,3R,4R,5S,6S)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-3-yl] acetate
SMILESCCS[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccc(OC)cc2)[C@H]1OC(C)=O
InChIInChI=1S/C25H32O6S/c1-5-32-25-24(31-18(3)26)23(29-16-20-11-13-21(27-4)14-12-20)22(17(2)30-25)28-15-19-9-7-6-8-10-19/h6-14,17,22-25H,5,15-16H2,1-4H3/t17-,22-,23+,24+,25-/m0/s1
InChIKeyKECLVYVRFLUPGE-LSBQCCANSA-N
MW460.59 g/mol
LogP4.60
Rot. Bonds10

About [(2S,3R,4R,5S,6S)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-3-yl] acetate

[(2S,3R,4R,5S,6S)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-3-yl] acetate (PubChem CID 25178491) has the molecular formula C25H32O6S and a molecular weight of 460.59 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-3-yl] acetate
PubChem CID25178491
Molecular FormulaC25H32O6S
Molecular Weight460.59 g/mol
Exact Mass460.19
IUPAC Name[(2S,3R,4R,5S,6S)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-3-yl] acetate
SMILESCCS[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccc(OC)cc2)[C@H]1OC(C)=O
InChIInChI=1S/C25H32O6S/c1-5-32-25-24(31-18(3)26)23(29-16-20-11-13-21(27-4)14-12-20)22(17(2)30-25)28-15-19-9-7-6-8-10-19/h6-14,17,22-25H,5,15-16H2,1-4H3/t17-,22-,23+,24+,25-/m0/s1
InChIKeyKECLVYVRFLUPGE-LSBQCCANSA-N
XLogP4.60
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 54.60
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,6S)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6S)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-3-yl] acetate (CID 25178491) is [(2S,3R,4R,5S,6S)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-3-yl] acetate is CCS[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccc(OC)cc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is KECLVYVRFLUPGE-LSBQCCANSA-N. The full InChI is InChI=1S/C25H32O6S/c1-5-32-25-24(31-18(3)26)23(29-16-20-11-13-21(27-4)14-12-20)22(17(2)30-25)28-15-19-9-7-6-8-10-19/h6-14,17,22-25H,5,15-16H2,1-4H3/t17-,22-,23+,24+,25-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-3-yl] acetate?
[(2S,3R,4R,5S,6S)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 460.59 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 25178491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).