(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol

C20H24O6S — CID 25182955

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](SCc2ccc(OCc3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H24O6S/c21-10-16-17(22)18(23)19(24)20(26-16)27-12-14-6-8-15(9-7-14)25-11-13-4-2-1-3-5-13/h1-9,16-24H,10-12H2/t16-,17-,18+,19-,20+/m1/s1
InChIKeyDCNOHIJKBSASKK-OBKDMQGPSA-N
MW392.47 g/mol
LogP1.30
Rot. Bonds7

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol (PubChem CID 25182955) has the molecular formula C20H24O6S and a molecular weight of 392.47 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol
PubChem CID25182955
Molecular FormulaC20H24O6S
Molecular Weight392.47 g/mol
Exact Mass392.13
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](SCc2ccc(OCc3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H24O6S/c21-10-16-17(22)18(23)19(24)20(26-16)27-12-14-6-8-15(9-7-14)25-11-13-4-2-1-3-5-13/h1-9,16-24H,10-12H2/t16-,17-,18+,19-,20+/m1/s1
InChIKeyDCNOHIJKBSASKK-OBKDMQGPSA-N
XLogP1.30
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol
CID 175595528
(2S,5R)-2-[(4-aminophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163285499
[(2R,3S,4S,5R,6S)-6-benzylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 102062083
(3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol
CID 135035163
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol
CID 21310490
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-phenoxyethyl)oxane-3,4,5-triol
CID 147784913
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol (CID 25182955) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](SCc2ccc(OCc3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol?
The InChIKey is DCNOHIJKBSASKK-OBKDMQGPSA-N. The full InChI is InChI=1S/C20H24O6S/c21-10-16-17(22)18(23)19(24)20(26-16)27-12-14-6-8-15(9-7-14)25-11-13-4-2-1-3-5-13/h1-9,16-24H,10-12H2/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol has a molecular weight of 392.47 g/mol, XLogP of 1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol is sourced from PubChem (CID 25182955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).