3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid

C12H22O8S — CID 59445347

IUPAC3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCCOC1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C12H22O8S/c13-6-7-9(16)10(17)11(18)12(20-7)19-3-1-4-21-5-2-8(14)15/h7,9-13,16-18H,1-6H2,(H,14,15)/t7?,9-,10-,11?,12?/m0/s1
InChIKeyODTYSNDOXJJIIY-YDTVJASFSA-N
MW326.37 g/mol
LogP-1.60
Rot. Bonds9

About 3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid

3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid (PubChem CID 59445347) has the molecular formula C12H22O8S and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid
PubChem CID59445347
Molecular FormulaC12H22O8S
Molecular Weight326.37 g/mol
Exact Mass326.10
IUPAC Name3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCCOC1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C12H22O8S/c13-6-7-9(16)10(17)11(18)12(20-7)19-3-1-4-21-5-2-8(14)15/h7,9-13,16-18H,1-6H2,(H,14,15)/t7?,9-,10-,11?,12?/m0/s1
InChIKeyODTYSNDOXJJIIY-YDTVJASFSA-N
XLogP-1.60
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 5-1.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 118348546
4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 54212773
3-[2-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanoic acid
CID 69477728
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891
4-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 125493964
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 70273203
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 53469479
9-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid
CID 154047010
6-oxo-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 141478226
(2S,3R,4R,5R,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14393381
(3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol
CID 118909583

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid?
The IUPAC name of 3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid (CID 59445347) is 3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid?
The canonical SMILES for 3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid is O=C(O)CCSCCCOC1OC(CO)[C@H](O)[C@H](O)C1O.
What is the InChIKey of 3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid?
The InChIKey is ODTYSNDOXJJIIY-YDTVJASFSA-N. The full InChI is InChI=1S/C12H22O8S/c13-6-7-9(16)10(17)11(18)12(20-7)19-3-1-4-21-5-2-8(14)15/h7,9-13,16-18H,1-6H2,(H,14,15)/t7?,9-,10-,11?,12?/m0/s1.
What are the key properties of 3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid?
3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid has a molecular weight of 326.37 g/mol, XLogP of -1.60, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid is sourced from PubChem (CID 59445347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).