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

C13H20O7S — CID 11484036

IUPAC[(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl] acetate
SMILESCCS[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H20O7S/c1-5-21-13-12(20-9(4)16)11(19-8(3)15)10(6-17-13)18-7(2)14/h10-13H,5-6H2,1-4H3/t10-,11+,12-,13+/m1/s1
InChIKeyOTSSLPCTZZILDD-XQHKEYJVSA-N
MW320.36 g/mol
LogP0.89
Rot. Bonds5

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

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl] acetate (PubChem CID 11484036) has the molecular formula C13H20O7S and a molecular weight of 320.36 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl] acetate
PubChem CID11484036
Molecular FormulaC13H20O7S
Molecular Weight320.36 g/mol
Exact Mass320.09
IUPAC Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl] acetate
SMILESCCS[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H20O7S/c1-5-21-13-12(20-9(4)16)11(19-8(3)15)10(6-17-13)18-7(2)14/h10-13H,5-6H2,1-4H3/t10-,11+,12-,13+/m1/s1
InChIKeyOTSSLPCTZZILDD-XQHKEYJVSA-N
XLogP0.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
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 [(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl] acetate (CID 11484036) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl] acetate is CCS[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-ethylsulfanyloxan-3-yl] acetate?
The InChIKey is OTSSLPCTZZILDD-XQHKEYJVSA-N. The full InChI is InChI=1S/C13H20O7S/c1-5-21-13-12(20-9(4)16)11(19-8(3)15)10(6-17-13)18-7(2)14/h10-13H,5-6H2,1-4H3/t10-,11+,12-,13+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl] acetate?
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl] acetate has a molecular weight of 320.36 g/mol, XLogP of 0.89, 5 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-ethylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 11484036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).