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

C14H20O9S — CID 11646270

IUPAC[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxythian-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1SC(O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O9S/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-14,19H,5H2,1-4H3/t10-,11-,12+,13-,14?/m1/s1
InChIKeyOSZSMFQZURNRHS-RQICVUQASA-N
MW364.37 g/mol
LogP-0.22
Rot. Bonds5

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

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxythian-2-yl]methyl acetate (PubChem CID 11646270) has the molecular formula C14H20O9S and a molecular weight of 364.37 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxythian-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxythian-2-yl]methyl acetate
PubChem CID11646270
Molecular FormulaC14H20O9S
Molecular Weight364.37 g/mol
Exact Mass364.08
IUPAC Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxythian-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1SC(O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O9S/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-14,19H,5H2,1-4H3/t10-,11-,12+,13-,14?/m1/s1
InChIKeyOSZSMFQZURNRHS-RQICVUQASA-N
XLogP-0.22
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-hydroxythian-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxythian-2-yl]methyl acetate (CID 11646270) is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxythian-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxythian-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxythian-2-yl]methyl acetate is CC(=O)OC[C@H]1SC(O)[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-hydroxythian-2-yl]methyl acetate?
The InChIKey is OSZSMFQZURNRHS-RQICVUQASA-N. The full InChI is InChI=1S/C14H20O9S/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-14,19H,5H2,1-4H3/t10-,11-,12+,13-,14?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxythian-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxythian-2-yl]methyl acetate has a molecular weight of 364.37 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxythian-2-yl]methyl acetate is sourced from PubChem (CID 11646270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).