3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid

C12H22O7S — CID 68788868

IUPAC3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid
SMILESCCC(OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)SCCC(=O)O
InChIInChI=1S/C12H22O7S/c1-3-8(20-5-4-7(13)14)19-12-11(17)10(16)9(15)6(2)18-12/h6,8-12,15-17H,3-5H2,1-2H3,(H,13,14)/t6-,8?,9+,10+,11-,12?/m0/s1
InChIKeyMGPJCJHCZUCENC-XYXVJZMOSA-N
MW310.37 g/mol
LogP-0.23
Rot. Bonds7

About 3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid

3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid (PubChem CID 68788868) has the molecular formula C12H22O7S and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid
PubChem CID68788868
Molecular FormulaC12H22O7S
Molecular Weight310.37 g/mol
Exact Mass310.11
IUPAC Name3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid
SMILESCCC(OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)SCCC(=O)O
InChIInChI=1S/C12H22O7S/c1-3-8(20-5-4-7(13)14)19-12-11(17)10(16)9(15)6(2)18-12/h6,8-12,15-17H,3-5H2,1-2H3,(H,13,14)/t6-,8?,9+,10+,11-,12?/m0/s1
InChIKeyMGPJCJHCZUCENC-XYXVJZMOSA-N
XLogP-0.23
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid with MolForge

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Related Compounds

3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid
CID 90162016
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid
CID 58546574
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 90162007
(2S,4S,5R)-2-(1-aminobutan-2-yloxy)-6-methyloxane-3,4,5-triol
CID 157382207
3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid
CID 70641638
(2R,3S,4S,5S)-2-methyl-6-propan-2-yloxyoxane-3,4,5-triol
CID 171600108
3-[3-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 129094958
3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 90167608
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid
CID 163429661
(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid
CID 155058698
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid
CID 101420107

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid?
The IUPAC name of 3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid (CID 68788868) is 3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid?
The canonical SMILES for 3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid is CCC(OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)SCCC(=O)O.
What is the InChIKey of 3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid?
The InChIKey is MGPJCJHCZUCENC-XYXVJZMOSA-N. The full InChI is InChI=1S/C12H22O7S/c1-3-8(20-5-4-7(13)14)19-12-11(17)10(16)9(15)6(2)18-12/h6,8-12,15-17H,3-5H2,1-2H3,(H,13,14)/t6-,8?,9+,10+,11-,12?/m0/s1.
What are the key properties of 3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid?
3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid has a molecular weight of 310.37 g/mol, XLogP of -0.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropylsulfanyl]propanoic acid is sourced from PubChem (CID 68788868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).