[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate

C15H22O11S — CID 54392295

IUPAC[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](CS(C)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O11S/c1-7(16)22-12-11(6-27(5,20)21)26-15(25-10(4)19)14(24-9(3)18)13(12)23-8(2)17/h11-15H,6H2,1-5H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyVHMLCZOSVUGZNC-UXXRCYHCSA-N
MW410.40 g/mol
LogP-0.89
Rot. Bonds6

About [(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate

[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate (PubChem CID 54392295) has the molecular formula C15H22O11S and a molecular weight of 410.40 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate
PubChem CID54392295
Molecular FormulaC15H22O11S
Molecular Weight410.40 g/mol
Exact Mass410.09
IUPAC Name[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](CS(C)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O11S/c1-7(16)22-12-11(6-27(5,20)21)26-15(25-10(4)19)14(24-9(3)18)13(12)23-8(2)17/h11-15H,6H2,1-5H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyVHMLCZOSVUGZNC-UXXRCYHCSA-N
XLogP-0.89
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate (CID 54392295) is [(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1O[C@H](CS(C)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate?
The InChIKey is VHMLCZOSVUGZNC-UXXRCYHCSA-N. The full InChI is InChI=1S/C15H22O11S/c1-7(16)22-12-11(6-27(5,20)21)26-15(25-10(4)19)14(24-9(3)18)13(12)23-8(2)17/h11-15H,6H2,1-5H3/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate?
[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate has a molecular weight of 410.40 g/mol, XLogP of -0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(methylsulfonylmethyl)oxan-3-yl] acetate is sourced from PubChem (CID 54392295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).