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

C11H16O7S — CID 23240188

IUPAC[(3S,4S,5R,6S)-4,5-diacetyloxy-6-hydroxythian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)SC[C@H]1OC(C)=O
InChIInChI=1S/C11H16O7S/c1-5(12)16-8-4-19-11(15)10(18-7(3)14)9(8)17-6(2)13/h8-11,15H,4H2,1-3H3/t8-,9+,10-,11+/m1/s1
InChIKeyXHBQVGMYHWMSRD-YTWAJWBKSA-N
MW292.31 g/mol
LogP-0.15
Rot. Bonds3

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

[(3S,4S,5R,6S)-4,5-diacetyloxy-6-hydroxythian-3-yl] acetate (PubChem CID 23240188) has the molecular formula C11H16O7S and a molecular weight of 292.31 g/mol. Its IUPAC name is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-hydroxythian-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6S)-4,5-diacetyloxy-6-hydroxythian-3-yl] acetate
PubChem CID23240188
Molecular FormulaC11H16O7S
Molecular Weight292.31 g/mol
Exact Mass292.06
IUPAC Name[(3S,4S,5R,6S)-4,5-diacetyloxy-6-hydroxythian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)SC[C@H]1OC(C)=O
InChIInChI=1S/C11H16O7S/c1-5(12)16-8-4-19-11(15)10(18-7(3)14)9(8)17-6(2)13/h8-11,15H,4H2,1-3H3/t8-,9+,10-,11+/m1/s1
InChIKeyXHBQVGMYHWMSRD-YTWAJWBKSA-N
XLogP-0.15
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
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 [(3S,4S,5R,6S)-4,5-diacetyloxy-6-hydroxythian-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-hydroxythian-3-yl] acetate (CID 23240188) is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-hydroxythian-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-hydroxythian-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-hydroxythian-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)SC[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-hydroxythian-3-yl] acetate?
The InChIKey is XHBQVGMYHWMSRD-YTWAJWBKSA-N. The full InChI is InChI=1S/C11H16O7S/c1-5(12)16-8-4-19-11(15)10(18-7(3)14)9(8)17-6(2)13/h8-11,15H,4H2,1-3H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-hydroxythian-3-yl] acetate?
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-hydroxythian-3-yl] acetate has a molecular weight of 292.31 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-hydroxythian-3-yl] acetate is sourced from PubChem (CID 23240188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).