[(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate

C12H18O7S — CID 134240511

IUPAC[(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate
SMILESCSC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H18O7S/c1-6(13)16-10-9(5-20-4)19-12(18-8(3)15)11(10)17-7(2)14/h9-12H,5H2,1-4H3/t9-,10-,11-,12?/m1/s1
InChIKeyBKUUJGUYNMMBQM-KBIHSYGRSA-N
MW306.34 g/mol
LogP0.50
Rot. Bonds5

About [(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate

[(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate (PubChem CID 134240511) has the molecular formula C12H18O7S and a molecular weight of 306.34 g/mol. Its IUPAC name is [(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate
PubChem CID134240511
Molecular FormulaC12H18O7S
Molecular Weight306.34 g/mol
Exact Mass306.08
IUPAC Name[(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate
SMILESCSC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H18O7S/c1-6(13)16-10-9(5-20-4)19-12(18-8(3)15)11(10)17-7(2)14/h9-12H,5H2,1-4H3/t9-,10-,11-,12?/m1/s1
InChIKeyBKUUJGUYNMMBQM-KBIHSYGRSA-N
XLogP0.50
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate (CID 134240511) is [(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate is CSC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate?
The InChIKey is BKUUJGUYNMMBQM-KBIHSYGRSA-N. The full InChI is InChI=1S/C12H18O7S/c1-6(13)16-10-9(5-20-4)19-12(18-8(3)15)11(10)17-7(2)14/h9-12H,5H2,1-4H3/t9-,10-,11-,12?/m1/s1.
What are the key properties of [(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate?
[(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate has a molecular weight of 306.34 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 134240511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).