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

C24H30O6S — CID 10789545

IUPACmethyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCCS[C@@H]1O[C@H](C(=O)OC)[C@@H](OC)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C24H30O6S/c1-4-31-24-22(29-16-18-13-9-6-10-14-18)20(28-15-17-11-7-5-8-12-17)19(26-2)21(30-24)23(25)27-3/h5-14,19-22,24H,4,15-16H2,1-3H3/t19-,20-,21-,22+,24-/m0/s1
InChIKeySHTWBXLCHSOBII-CHSSDKTLSA-N
MW446.57 g/mol
LogP3.82
Rot. Bonds10

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

methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 10789545) has the molecular formula C24H30O6S and a molecular weight of 446.57 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID10789545
Molecular FormulaC24H30O6S
Molecular Weight446.57 g/mol
Exact Mass446.18
IUPAC Namemethyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCCS[C@@H]1O[C@H](C(=O)OC)[C@@H](OC)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C24H30O6S/c1-4-31-24-22(29-16-18-13-9-6-10-14-18)20(28-15-17-11-7-5-8-12-17)19(26-2)21(30-24)23(25)27-3/h5-14,19-22,24H,4,15-16H2,1-3H3/t19-,20-,21-,22+,24-/m0/s1
InChIKeySHTWBXLCHSOBII-CHSSDKTLSA-N
XLogP3.82
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 102071523
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
(2S,3R,4R,5S,6S)-2-ethylsulfanyl-3-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxane
CID 101480240
3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
CID 11444611
methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 131700496
(2S,3R,4R,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67062933
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11050171
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 101157627
(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxane
CID 102377923

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 10789545) is methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is CCS[C@@H]1O[C@H](C(=O)OC)[C@@H](OC)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is SHTWBXLCHSOBII-CHSSDKTLSA-N. The full InChI is InChI=1S/C24H30O6S/c1-4-31-24-22(29-16-18-13-9-6-10-14-18)20(28-15-17-11-7-5-8-12-17)19(26-2)21(30-24)23(25)27-3/h5-14,19-22,24H,4,15-16H2,1-3H3/t19-,20-,21-,22+,24-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 3.82, 10 rotatable bonds, 0 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-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 10789545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).