[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate

C12H22O8S2 — CID 21118791

IUPAC[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate
SMILESO=C(CCS)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC(=O)CCS
InChIInChI=1S/C12H22O8S2/c13-7(5-19-9(15)1-3-21)11(17)12(18)8(14)6-20-10(16)2-4-22/h7-8,11-14,17-18,21-22H,1-6H2/t7-,8+,11-,12-/m1/s1
InChIKeyLQOOOJZQVCKCNK-IWXIMVSXSA-N
MW358.43 g/mol
LogP-1.84
Rot. Bonds11

About [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate

[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate (PubChem CID 21118791) has the molecular formula C12H22O8S2 and a molecular weight of 358.43 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate
PubChem CID21118791
Molecular FormulaC12H22O8S2
Molecular Weight358.43 g/mol
Exact Mass358.08
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate
SMILESO=C(CCS)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC(=O)CCS
InChIInChI=1S/C12H22O8S2/c13-7(5-19-9(15)1-3-21)11(17)12(18)8(14)6-20-10(16)2-4-22/h7-8,11-14,17-18,21-22H,1-6H2/t7-,8+,11-,12-/m1/s1
InChIKeyLQOOOJZQVCKCNK-IWXIMVSXSA-N
XLogP-1.84
TPSA133.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 5-1.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate with MolForge

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Related Compounds

2-hydroxypropyl 3-sulfanylpropanoate
CID 87339203
[5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate
CID 14345371
[3,4-bis(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 139373145
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
CID 132595858
CID 132595858
ethyl 3-sulfanylpropanoate
CID 21625
propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
CID 88805997
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
[(2S,3S,4S,5S)-2,3,4,5-tetrahydroxyhexyl] 2-aminoacetate
CID 175926950

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate (CID 21118791) is [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate is O=C(CCS)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC(=O)CCS.
What is the InChIKey of [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate?
The InChIKey is LQOOOJZQVCKCNK-IWXIMVSXSA-N. The full InChI is InChI=1S/C12H22O8S2/c13-7(5-19-9(15)1-3-21)11(17)12(18)8(14)6-20-10(16)2-4-22/h7-8,11-14,17-18,21-22H,1-6H2/t7-,8+,11-,12-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate?
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate has a molecular weight of 358.43 g/mol, XLogP of -1.84, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate is sourced from PubChem (CID 21118791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).