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

C23H28O6S — CID 102071523

IUPACmethyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCCS[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C23H28O6S/c1-3-30-23-21(28-15-17-12-8-5-9-13-17)19(18(24)20(29-23)22(25)26-2)27-14-16-10-6-4-7-11-16/h4-13,18-21,23-24H,3,14-15H2,1-2H3/t18-,19-,20-,21+,23-/m0/s1
InChIKeyPXDXUVTUJNPMFR-XANJAXJYSA-N
MW432.54 g/mol
LogP3.17
Rot. Bonds9

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

methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 102071523) has the molecular formula C23H28O6S and a molecular weight of 432.54 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID102071523
Molecular FormulaC23H28O6S
Molecular Weight432.54 g/mol
Exact Mass432.16
IUPAC Namemethyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCCS[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C23H28O6S/c1-3-30-23-21(28-15-17-12-8-5-9-13-17)19(18(24)20(29-23)22(25)26-2)27-14-16-10-6-4-7-11-16/h4-13,18-21,23-24H,3,14-15H2,1-2H3/t18-,19-,20-,21+,23-/m0/s1
InChIKeyPXDXUVTUJNPMFR-XANJAXJYSA-N
XLogP3.17
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 10789545
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 10322670
methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 101383912
methyl (3S,4S,6S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 90872634
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
methyl (2R,3R,5R)-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 163625128
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 131700496
methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 140665819
3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
CID 11444611
(2S,3R,4R,5S,6S)-2-ethylsulfanyl-3-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxane
CID 101480240
(2S,3S,4R,5R,6R)-2-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11115680

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 102071523) is methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is CCS[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is PXDXUVTUJNPMFR-XANJAXJYSA-N. The full InChI is InChI=1S/C23H28O6S/c1-3-30-23-21(28-15-17-12-8-5-9-13-17)19(18(24)20(29-23)22(25)26-2)27-14-16-10-6-4-7-11-16/h4-13,18-21,23-24H,3,14-15H2,1-2H3/t18-,19-,20-,21+,23-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 102071523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).