[(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate

C15H24O7S — CID 5487114

IUPAC[(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate
SMILESCC(=O)OS[C@@H]1OC[C@@H](CC(C)C)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H24O7S/c1-8(2)6-12-7-19-15(23-22-11(5)18)14(21-10(4)17)13(12)20-9(3)16/h8,12-15H,6-7H2,1-5H3/t12-,13+,14-,15+/m1/s1
InChIKeyMIBIQVFTNXEIMM-BARDWOONSA-N
MW348.42 g/mol
LogP2.08
Rot. Bonds6

About [(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate

[(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate (PubChem CID 5487114) has the molecular formula C15H24O7S and a molecular weight of 348.42 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate
PubChem CID5487114
Molecular FormulaC15H24O7S
Molecular Weight348.42 g/mol
Exact Mass348.12
IUPAC Name[(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate
SMILESCC(=O)OS[C@@H]1OC[C@@H](CC(C)C)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H24O7S/c1-8(2)6-12-7-19-15(23-22-11(5)18)14(21-10(4)17)13(12)20-9(3)16/h8,12-15H,6-7H2,1-5H3/t12-,13+,14-,15+/m1/s1
InChIKeyMIBIQVFTNXEIMM-BARDWOONSA-N
XLogP2.08
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate (CID 5487114) is [(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate is CC(=O)OS[C@@H]1OC[C@@H](CC(C)C)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate?
The InChIKey is MIBIQVFTNXEIMM-BARDWOONSA-N. The full InChI is InChI=1S/C15H24O7S/c1-8(2)6-12-7-19-15(23-22-11(5)18)14(21-10(4)17)13(12)20-9(3)16/h8,12-15H,6-7H2,1-5H3/t12-,13+,14-,15+/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate?
[(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate has a molecular weight of 348.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate is sourced from PubChem (CID 5487114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).