3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid

C15H22O9S — CID 22823286

IUPAC3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](SCCC(=O)O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O9S/c1-7-12(22-8(2)16)13(23-9(3)17)14(24-10(4)18)15(21-7)25-6-5-11(19)20/h7,12-15H,5-6H2,1-4H3,(H,19,20)/t7-,12+,13+,14-,15+/m0/s1
InChIKeyRIJQJBDOIUEOIC-LWTVUGOZSA-N
MW378.40 g/mol
LogP0.73
Rot. Bonds7

About 3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid

3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid (PubChem CID 22823286) has the molecular formula C15H22O9S and a molecular weight of 378.40 g/mol. Its IUPAC name is 3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid
PubChem CID22823286
Molecular FormulaC15H22O9S
Molecular Weight378.40 g/mol
Exact Mass378.10
IUPAC Name3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](SCCC(=O)O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O9S/c1-7-12(22-8(2)16)13(23-9(3)17)14(24-10(4)18)15(21-7)25-6-5-11(19)20/h7,12-15H,5-6H2,1-4H3,(H,19,20)/t7-,12+,13+,14-,15+/m0/s1
InChIKeyRIJQJBDOIUEOIC-LWTVUGOZSA-N
XLogP0.73
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid with MolForge

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Related Compounds

3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 172642177
2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid
CID 15343953
3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid
CID 170092418
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate
CID 70572110
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 101469504
6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid
CID 73056879
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
CID 90364742
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-hydroxyhexylsulfanyl)oxan-2-yl]methyl acetate
CID 22812650
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid (CID 22823286) is 3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](SCCC(=O)O)[C@H]1OC(C)=O.
What is the InChIKey of 3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid?
The InChIKey is RIJQJBDOIUEOIC-LWTVUGOZSA-N. The full InChI is InChI=1S/C15H22O9S/c1-7-12(22-8(2)16)13(23-9(3)17)14(24-10(4)18)15(21-7)25-6-5-11(19)20/h7,12-15H,5-6H2,1-4H3,(H,19,20)/t7-,12+,13+,14-,15+/m0/s1.
What are the key properties of 3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid?
3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid has a molecular weight of 378.40 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 22823286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).