methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate

C25H30O7S — CID 10322670

IUPACmethyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCCS[C@@H]1O[C@H](C(=O)OC)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C25H30O7S/c1-4-33-25-23(31-17(2)26)21(30-16-19-13-9-6-10-14-19)20(22(32-25)24(27)28-3)29-15-18-11-7-5-8-12-18/h5-14,20-23,25H,4,15-16H2,1-3H3/t20-,21-,22-,23+,25-/m0/s1
InChIKeyATQWEUSDFRGAJT-WHGMEAMLSA-N
MW474.58 g/mol
LogP3.74
Rot. Bonds10

About methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 10322670) has the molecular formula C25H30O7S and a molecular weight of 474.58 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID10322670
Molecular FormulaC25H30O7S
Molecular Weight474.58 g/mol
Exact Mass474.17
IUPAC Namemethyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCCS[C@@H]1O[C@H](C(=O)OC)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C25H30O7S/c1-4-33-25-23(31-17(2)26)21(30-16-19-13-9-6-10-14-19)20(22(32-25)24(27)28-3)29-15-18-11-7-5-8-12-18/h5-14,20-23,25H,4,15-16H2,1-3H3/t20-,21-,22-,23+,25-/m0/s1
InChIKeyATQWEUSDFRGAJT-WHGMEAMLSA-N
XLogP3.74
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate (CID 10322670) is methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate is CCS[C@@H]1O[C@H](C(=O)OC)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is ATQWEUSDFRGAJT-WHGMEAMLSA-N. The full InChI is InChI=1S/C25H30O7S/c1-4-33-25-23(31-17(2)26)21(30-16-19-13-9-6-10-14-19)20(22(32-25)24(27)28-3)29-15-18-11-7-5-8-12-18/h5-14,20-23,25H,4,15-16H2,1-3H3/t20-,21-,22-,23+,25-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 3.74, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 10322670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).