[(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate

C16H24O9S — CID 10763085

IUPAC[(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate
SMILESCC(=O)OCC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CSC(C)=O)OC(C)=O
InChIInChI=1S/C16H24O9S/c1-9(17)22-7-6-14(23-10(2)18)16(25-12(4)20)15(24-11(3)19)8-26-13(5)21/h14-16H,6-8H2,1-5H3/t14-,15-,16+/m1/s1
InChIKeyAUXKIVOPOKEMQL-OAGGEKHMSA-N
MW392.43 g/mol
LogP1.01
Rot. Bonds10

About [(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate

[(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate (PubChem CID 10763085) has the molecular formula C16H24O9S and a molecular weight of 392.43 g/mol. Its IUPAC name is [(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate
PubChem CID10763085
Molecular FormulaC16H24O9S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name[(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate
SMILESCC(=O)OCC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CSC(C)=O)OC(C)=O
InChIInChI=1S/C16H24O9S/c1-9(17)22-7-6-14(23-10(2)18)16(25-12(4)20)15(24-11(3)19)8-26-13(5)21/h14-16H,6-8H2,1-5H3/t14-,15-,16+/m1/s1
InChIKeyAUXKIVOPOKEMQL-OAGGEKHMSA-N
XLogP1.01
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate
CID 89322566
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate
CID 10814720
3,4,6-triacetyloxyhexanoic acid
CID 174604464
[3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate
CID 90054288
(4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate
CID 123368932
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583
[(3R)-3-acetyloxy-4-bromobutyl] acetate
CID 87749415

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate?
The IUPAC name of [(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate (CID 10763085) is [(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate.
What is the SMILES notation for [(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate?
The canonical SMILES for [(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate is CC(=O)OCC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CSC(C)=O)OC(C)=O.
What is the InChIKey of [(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate?
The InChIKey is AUXKIVOPOKEMQL-OAGGEKHMSA-N. The full InChI is InChI=1S/C16H24O9S/c1-9(17)22-7-6-14(23-10(2)18)16(25-12(4)20)15(24-11(3)19)8-26-13(5)21/h14-16H,6-8H2,1-5H3/t14-,15-,16+/m1/s1.
What are the key properties of [(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate?
[(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate has a molecular weight of 392.43 g/mol, XLogP of 1.01, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate is sourced from PubChem (CID 10763085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).