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

C13H20O7S — CID 14131720

IUPAC[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-methylsulfanyloxan-3-yl] acetate
SMILESCS[C@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H20O7S/c1-6-10(18-7(2)14)11(19-8(3)15)12(20-9(4)16)13(17-6)21-5/h6,10-13H,1-5H3/t6-,10-,11+,12+,13+/m0/s1
InChIKeyJOLBZRHXWOHZNS-HCTNGXQSSA-N
MW320.36 g/mol
LogP0.89
Rot. Bonds4

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

[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-methylsulfanyloxan-3-yl] acetate (PubChem CID 14131720) has the molecular formula C13H20O7S and a molecular weight of 320.36 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-methylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-methylsulfanyloxan-3-yl] acetate
PubChem CID14131720
Molecular FormulaC13H20O7S
Molecular Weight320.36 g/mol
Exact Mass320.09
IUPAC Name[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-methylsulfanyloxan-3-yl] acetate
SMILESCS[C@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H20O7S/c1-6-10(18-7(2)14)11(19-8(3)15)12(20-9(4)16)13(17-6)21-5/h6,10-13H,1-5H3/t6-,10-,11+,12+,13+/m0/s1
InChIKeyJOLBZRHXWOHZNS-HCTNGXQSSA-N
XLogP0.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-methylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-methylsulfanyloxan-3-yl] acetate (CID 14131720) is [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-methylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-methylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-methylsulfanyloxan-3-yl] acetate is CS[C@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-methylsulfanyloxan-3-yl] acetate?
The InChIKey is JOLBZRHXWOHZNS-HCTNGXQSSA-N. The full InChI is InChI=1S/C13H20O7S/c1-6-10(18-7(2)14)11(19-8(3)15)12(20-9(4)16)13(17-6)21-5/h6,10-13H,1-5H3/t6-,10-,11+,12+,13+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-methylsulfanyloxan-3-yl] acetate?
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-methylsulfanyloxan-3-yl] acetate has a molecular weight of 320.36 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-methylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 14131720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).