[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

C23H28O5S — CID 14131744

IUPAC[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCS[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C23H28O5S/c1-16-20(25-14-18-10-6-4-7-11-18)21(26-15-19-12-8-5-9-13-19)22(28-17(2)24)23(27-16)29-3/h4-13,16,20-23H,14-15H2,1-3H3/t16-,20-,21+,22+,23-/m0/s1
InChIKeyDEAYYLBRPFVYRD-ALZQVUFVSA-N
MW416.54 g/mol
LogP4.20
Rot. Bonds8

About [(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (PubChem CID 14131744) has the molecular formula C23H28O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
PubChem CID14131744
Molecular FormulaC23H28O5S
Molecular Weight416.54 g/mol
Exact Mass416.17
IUPAC Name[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCS[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C23H28O5S/c1-16-20(25-14-18-10-6-4-7-11-18)21(26-15-19-12-8-5-9-13-19)22(28-17(2)24)23(27-16)29-3/h4-13,16,20-23H,14-15H2,1-3H3/t16-,20-,21+,22+,23-/m0/s1
InChIKeyDEAYYLBRPFVYRD-ALZQVUFVSA-N
XLogP4.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6S)-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 10101534
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 14131772
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 15663134
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 138981486
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (CID 14131744) is [(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is CS[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The InChIKey is DEAYYLBRPFVYRD-ALZQVUFVSA-N. The full InChI is InChI=1S/C23H28O5S/c1-16-20(25-14-18-10-6-4-7-11-18)21(26-15-19-12-8-5-9-13-19)22(28-17(2)24)23(27-16)29-3/h4-13,16,20-23H,14-15H2,1-3H3/t16-,20-,21+,22+,23-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate has a molecular weight of 416.54 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 14131744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).