(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-methylsulfanyl-3-phenylpropanoyl]oxyoxane-2-carboxylic acid

C16H20O8S — CID 156596522

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-methylsulfanyl-3-phenylpropanoyl]oxyoxane-2-carboxylic acid
SMILESCS[C@@H](Cc1ccccc1)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H20O8S/c1-25-9(7-8-5-3-2-4-6-8)15(22)24-16-12(19)10(17)11(18)13(23-16)14(20)21/h2-6,9-13,16-19H,7H2,1H3,(H,20,21)/t9-,10-,11-,12+,13-,16-/m0/s1
InChIKeyDTRZTOQCGUHLED-BWEHONMYSA-N
MW372.40 g/mol
LogP-0.60
Rot. Bonds6

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-methylsulfanyl-3-phenylpropanoyl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-methylsulfanyl-3-phenylpropanoyl]oxyoxane-2-carboxylic acid (PubChem CID 156596522) has the molecular formula C16H20O8S and a molecular weight of 372.40 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-methylsulfanyl-3-phenylpropanoyl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-methylsulfanyl-3-phenylpropanoyl]oxyoxane-2-carboxylic acid
PubChem CID156596522
Molecular FormulaC16H20O8S
Molecular Weight372.40 g/mol
Exact Mass372.09
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-methylsulfanyl-3-phenylpropanoyl]oxyoxane-2-carboxylic acid
SMILESCS[C@@H](Cc1ccccc1)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H20O8S/c1-25-9(7-8-5-3-2-4-6-8)15(22)24-16-12(19)10(17)11(18)13(23-16)14(20)21/h2-6,9-13,16-19H,7H2,1H3,(H,20,21)/t9-,10-,11-,12+,13-,16-/m0/s1
InChIKeyDTRZTOQCGUHLED-BWEHONMYSA-N
XLogP-0.60
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-methylsulfanyl-3-phenylpropanoyl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-methylsulfanyl-3-phenylpropanoyl]oxyoxane-2-carboxylic acid (CID 156596522) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-methylsulfanyl-3-phenylpropanoyl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-methylsulfanyl-3-phenylpropanoyl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-methylsulfanyl-3-phenylpropanoyl]oxyoxane-2-carboxylic acid is CS[C@@H](Cc1ccccc1)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-methylsulfanyl-3-phenylpropanoyl]oxyoxane-2-carboxylic acid?
The InChIKey is DTRZTOQCGUHLED-BWEHONMYSA-N. The full InChI is InChI=1S/C16H20O8S/c1-25-9(7-8-5-3-2-4-6-8)15(22)24-16-12(19)10(17)11(18)13(23-16)14(20)21/h2-6,9-13,16-19H,7H2,1H3,(H,20,21)/t9-,10-,11-,12+,13-,16-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-methylsulfanyl-3-phenylpropanoyl]oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-methylsulfanyl-3-phenylpropanoyl]oxyoxane-2-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of -0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-methylsulfanyl-3-phenylpropanoyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 156596522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).