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

C19H28O10S — CID 46204507

IUPAC[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1SC(OC2CCCCO2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H28O10S/c1-10(20)25-9-14-16(26-11(2)21)17(27-12(3)22)18(28-13(4)23)19(30-14)29-15-7-5-6-8-24-15/h14-19H,5-9H2,1-4H3/t14-,15?,16-,17+,18-,19?/m1/s1
InChIKeyRZBSDJGNZNVJDE-QJBNJHTDSA-N
MW448.49 g/mol
LogP1.33
Rot. Bonds7

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

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate (PubChem CID 46204507) has the molecular formula C19H28O10S and a molecular weight of 448.49 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate
PubChem CID46204507
Molecular FormulaC19H28O10S
Molecular Weight448.49 g/mol
Exact Mass448.14
IUPAC Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1SC(OC2CCCCO2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H28O10S/c1-10(20)25-9-14-16(26-11(2)21)17(27-12(3)22)18(28-13(4)23)19(30-14)29-15-7-5-6-8-24-15/h14-19H,5-9H2,1-4H3/t14-,15?,16-,17+,18-,19?/m1/s1
InChIKeyRZBSDJGNZNVJDE-QJBNJHTDSA-N
XLogP1.33
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate (CID 46204507) is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate is CC(=O)OC[C@H]1SC(OC2CCCCO2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate?
The InChIKey is RZBSDJGNZNVJDE-QJBNJHTDSA-N. The full InChI is InChI=1S/C19H28O10S/c1-10(20)25-9-14-16(26-11(2)21)17(27-12(3)22)18(28-13(4)23)19(30-14)29-15-7-5-6-8-24-15/h14-19H,5-9H2,1-4H3/t14-,15?,16-,17+,18-,19?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate has a molecular weight of 448.49 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate is sourced from PubChem (CID 46204507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).