(2S,3R,4S,5S,6S)-2-ethylsulfanyl-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol

C22H28O4S — CID 11406606

IUPAC(2S,3R,4S,5S,6S)-2-ethylsulfanyl-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCCS[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C22H28O4S/c1-3-27-22-19(23)21(25-15-18-12-8-5-9-13-18)20(16(2)26-22)24-14-17-10-6-4-7-11-17/h4-13,16,19-23H,3,14-15H2,1-2H3/t16-,19+,20-,21-,22-/m0/s1
InChIKeyGFUOWSUGSKLNRX-ODQRPKBASA-N
MW388.53 g/mol
LogP4.02
Rot. Bonds8

About (2S,3R,4S,5S,6S)-2-ethylsulfanyl-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol

(2S,3R,4S,5S,6S)-2-ethylsulfanyl-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol (PubChem CID 11406606) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-ethylsulfanyl-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-ethylsulfanyl-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
PubChem CID11406606
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Name(2S,3R,4S,5S,6S)-2-ethylsulfanyl-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCCS[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C22H28O4S/c1-3-27-22-19(23)21(25-15-18-12-8-5-9-13-18)20(16(2)26-22)24-14-17-10-6-4-7-11-17/h4-13,16,19-23H,3,14-15H2,1-2H3/t16-,19+,20-,21-,22-/m0/s1
InChIKeyGFUOWSUGSKLNRX-ODQRPKBASA-N
XLogP4.02
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(2R,3S,4R,5R,6S)-2-Hydroxymethyl-6-[3-(3-methyl-benzyl)-phenyl]-tetrahydro-pyran-3,4,5-triol
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CID 20258403
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CID 44588352
(2R*,3S*,4R*,6S*)-6-((Ethylthio)methyl)tetrahydro-2,3,4-triphenyl-2H-pyran-4-ol
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(2S*,4R*,6R*)-2-((Ethylthio)methyl)tetrahydro-4,6-diphenyl-2H-pyran-4-ol
CID 46224069
(2R*,4R*,6S*)-Tetrahydro-2,4-diphenyl-6-(thiocyanatomethyl)-2H-pyran-4-ol
CID 46224070
(2S*,4R*,6R*)-2-((Ethylthio)methyl)-6-(4-fluorophenyl)tetrahydro-4-phenyl-2H-pyran-4-ol
CID 46224071
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate
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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-ethylsulfanyl-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-ethylsulfanyl-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol (CID 11406606) is (2S,3R,4S,5S,6S)-2-ethylsulfanyl-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol.
What is the SMILES notation for (2S,3R,4S,5S,6S)-2-ethylsulfanyl-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol?
The canonical SMILES for (2S,3R,4S,5S,6S)-2-ethylsulfanyl-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol is CCS[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6S)-2-ethylsulfanyl-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol?
The InChIKey is GFUOWSUGSKLNRX-ODQRPKBASA-N. The full InChI is InChI=1S/C22H28O4S/c1-3-27-22-19(23)21(25-15-18-12-8-5-9-13-18)20(16(2)26-22)24-14-17-10-6-4-7-11-17/h4-13,16,19-23H,3,14-15H2,1-2H3/t16-,19+,20-,21-,22-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-ethylsulfanyl-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol?
(2S,3R,4S,5S,6S)-2-ethylsulfanyl-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol has a molecular weight of 388.53 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6S)-2-ethylsulfanyl-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol is sourced from PubChem (CID 11406606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).