(2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol

C19H22O3S — CID 57006585

IUPAC(2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol
SMILESC[C@H]1O[C@@H](Sc2ccccc2)C[C@](O)(Cc2ccccc2)[C@H]1O
InChIInChI=1S/C19H22O3S/c1-14-18(20)19(21,12-15-8-4-2-5-9-15)13-17(22-14)23-16-10-6-3-7-11-16/h2-11,14,17-18,20-21H,12-13H2,1H3/t14-,17+,18+,19-/m1/s1
InChIKeyUQGVUMZCRCRUDP-GRGSLBFTSA-N
MW330.45 g/mol
LogP3.25
Rot. Bonds4

About (2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol

(2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol (PubChem CID 57006585) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is (2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol
PubChem CID57006585
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Name(2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol
SMILESC[C@H]1O[C@@H](Sc2ccccc2)C[C@](O)(Cc2ccccc2)[C@H]1O
InChIInChI=1S/C19H22O3S/c1-14-18(20)19(21,12-15-8-4-2-5-9-15)13-17(22-14)23-16-10-6-3-7-11-16/h2-11,14,17-18,20-21H,12-13H2,1H3/t14-,17+,18+,19-/m1/s1
InChIKeyUQGVUMZCRCRUDP-GRGSLBFTSA-N
XLogP3.25
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-(p-tolylthio)phenyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 9928933
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(p-tolylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 7315241
(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol
CID 71456287
(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(E)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol
CID 71461727
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)sulfanyloxane-3,4,5-triol
CID 172461518
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CID 23635454
(2S,3S,4S,5R,6R)-3,4-dibenzyl-6-(hydroxymethyl)-2-phenylsulfanyloxane-3,4,5-triol
CID 91354524
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 70476316
(2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 70476483
(2R,3R,4S,5S,6S)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(fluoromethyl)oxane-3,4,5-triol
CID 70884236
(2S,3R,4R,5S,6R)-5-fluoro-6-methyl-2-(4-methylphenyl)sulfanyloxane-3,4-diol
CID 137498486
2-(Hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 580045

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol?
The IUPAC name of (2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol (CID 57006585) is (2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol is C[C@H]1O[C@@H](Sc2ccccc2)C[C@](O)(Cc2ccccc2)[C@H]1O.
What is the InChIKey of (2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol?
The InChIKey is UQGVUMZCRCRUDP-GRGSLBFTSA-N. The full InChI is InChI=1S/C19H22O3S/c1-14-18(20)19(21,12-15-8-4-2-5-9-15)13-17(22-14)23-16-10-6-3-7-11-16/h2-11,14,17-18,20-21H,12-13H2,1H3/t14-,17+,18+,19-/m1/s1.
What are the key properties of (2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol?
(2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol has a molecular weight of 330.45 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6S)-4-benzyl-2-methyl-6-phenylsulfanyloxane-3,4-diol is sourced from PubChem (CID 57006585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).