[(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl acetate

C13H20O7S — CID 11461356

IUPAC[(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl acetate
SMILESCCSC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H20O7S/c1-5-21-13-12(19-9(4)16)11(18-8(3)15)10(20-13)6-17-7(2)14/h10-13H,5-6H2,1-4H3/t10-,11-,12-,13?/m1/s1
InChIKeyFUAHCNKSXABULR-PFGBXZAXSA-N
MW320.36 g/mol
LogP0.89
Rot. Bonds6

About [(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl acetate

[(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl acetate (PubChem CID 11461356) has the molecular formula C13H20O7S and a molecular weight of 320.36 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl acetate
PubChem CID11461356
Molecular FormulaC13H20O7S
Molecular Weight320.36 g/mol
Exact Mass320.09
IUPAC Name[(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl acetate
SMILESCCSC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H20O7S/c1-5-21-13-12(19-9(4)16)11(18-8(3)15)10(20-13)6-17-7(2)14/h10-13H,5-6H2,1-4H3/t10-,11-,12-,13?/m1/s1
InChIKeyFUAHCNKSXABULR-PFGBXZAXSA-N
XLogP0.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl 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 [(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl acetate (CID 11461356) is [(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl acetate is CCSC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl acetate?
The InChIKey is FUAHCNKSXABULR-PFGBXZAXSA-N. The full InChI is InChI=1S/C13H20O7S/c1-5-21-13-12(19-9(4)16)11(18-8(3)15)10(20-13)6-17-7(2)14/h10-13H,5-6H2,1-4H3/t10-,11-,12-,13?/m1/s1.
What are the key properties of [(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl acetate?
[(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl acetate has a molecular weight of 320.36 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4-diacetyloxy-5-ethylsulfanyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 11461356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).