methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C16H22O8S — CID 10872450

IUPACmethyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C16H22O8S/c1-23-15(22)16(25-9-5-3-2-4-6-9)7-10(18)12(20)14(24-16)13(21)11(19)8-17/h2-6,10-14,17-21H,7-8H2,1H3/t10-,11+,12+,13+,14+,16+/m0/s1
InChIKeyWKHZLXPAYFFUPW-RYQQKAPKSA-N
MW374.41 g/mol
LogP-1.13
Rot. Bonds6

About methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 10872450) has the molecular formula C16H22O8S and a molecular weight of 374.41 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID10872450
Molecular FormulaC16H22O8S
Molecular Weight374.41 g/mol
Exact Mass374.10
IUPAC Namemethyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C16H22O8S/c1-23-15(22)16(25-9-5-3-2-4-6-9)7-10(18)12(20)14(24-16)13(21)11(19)8-17/h2-6,10-14,17-21H,7-8H2,1H3/t10-,11+,12+,13+,14+,16+/m0/s1
InChIKeyWKHZLXPAYFFUPW-RYQQKAPKSA-N
XLogP-1.13
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phenyl 1-thio-beta-D-glucopyranosiduronic acid
CID 22957096
beta-D-Glucopyranosiduronic acid, phenyl 1-thio-, methyl ester, triacetate
CID 15507916
Methyl phenyl 2,3,4-tri-O-acetyl-1-thio-alpha-L-gulopyranosiduronate
CID 44629956
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid
CID 54493418
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 10894597
[4,5-Diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 14311903
(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one
CID 134939225
Methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate
CID 3596585
methyl (2R)-2-hydroxy-2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10597599
methyl (2R)-2-hydroxy-2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10835308
(2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 10982212
(1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione
CID 11670003

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 10872450) is methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(Sc2ccccc2)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is WKHZLXPAYFFUPW-RYQQKAPKSA-N. The full InChI is InChI=1S/C16H22O8S/c1-23-15(22)16(25-9-5-3-2-4-6-9)7-10(18)12(20)14(24-16)13(21)11(19)8-17/h2-6,10-14,17-21H,7-8H2,1H3/t10-,11+,12+,13+,14+,16+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 374.41 g/mol, XLogP of -1.13, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 10872450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).