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

C12H18O7S — CID 11392598

IUPAC[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl] acetate
SMILESCS[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H18O7S/c1-6(13)17-9-5-16-12(20-4)11(19-8(3)15)10(9)18-7(2)14/h9-12H,5H2,1-4H3/t9-,10+,11-,12+/m1/s1
InChIKeyGGLGWBPMHHHYEX-KXNHARMFSA-N
MW306.34 g/mol
LogP0.50
Rot. Bonds4

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

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl] acetate (PubChem CID 11392598) has the molecular formula C12H18O7S and a molecular weight of 306.34 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl] acetate
PubChem CID11392598
Molecular FormulaC12H18O7S
Molecular Weight306.34 g/mol
Exact Mass306.08
IUPAC Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl] acetate
SMILESCS[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H18O7S/c1-6(13)17-9-5-16-12(20-4)11(19-8(3)15)10(9)18-7(2)14/h9-12H,5H2,1-4H3/t9-,10+,11-,12+/m1/s1
InChIKeyGGLGWBPMHHHYEX-KXNHARMFSA-N
XLogP0.50
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
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 [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl] acetate (CID 11392598) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl] acetate is CS[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl] acetate?
The InChIKey is GGLGWBPMHHHYEX-KXNHARMFSA-N. The full InChI is InChI=1S/C12H18O7S/c1-6(13)17-9-5-16-12(20-4)11(19-8(3)15)10(9)18-7(2)14/h9-12H,5H2,1-4H3/t9-,10+,11-,12+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl] acetate?
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl] acetate has a molecular weight of 306.34 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 11392598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).