[(3S,6R)-3,5-diacetyloxy-6-methoxy-1,4-oxathian-2-yl]methyl acetate

C12H18O8S — CID 130388610

IUPAC[(3S,6R)-3,5-diacetyloxy-6-methoxy-1,4-oxathian-2-yl]methyl acetate
SMILESCO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)SC1OC(C)=O
InChIInChI=1S/C12H18O8S/c1-6(13)17-5-9-11(18-7(2)14)21-12(19-8(3)15)10(16-4)20-9/h9-12H,5H2,1-4H3/t9?,10-,11+,12?/m1/s1
InChIKeyPBAACGVYOVLEDL-UPOSSJBDSA-N
MW322.34 g/mol
LogP0.43
Rot. Bonds5

About [(3S,6R)-3,5-diacetyloxy-6-methoxy-1,4-oxathian-2-yl]methyl acetate

[(3S,6R)-3,5-diacetyloxy-6-methoxy-1,4-oxathian-2-yl]methyl acetate (PubChem CID 130388610) has the molecular formula C12H18O8S and a molecular weight of 322.34 g/mol. Its IUPAC name is [(3S,6R)-3,5-diacetyloxy-6-methoxy-1,4-oxathian-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-3,5-diacetyloxy-6-methoxy-1,4-oxathian-2-yl]methyl acetate
PubChem CID130388610
Molecular FormulaC12H18O8S
Molecular Weight322.34 g/mol
Exact Mass322.07
IUPAC Name[(3S,6R)-3,5-diacetyloxy-6-methoxy-1,4-oxathian-2-yl]methyl acetate
SMILESCO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)SC1OC(C)=O
InChIInChI=1S/C12H18O8S/c1-6(13)17-5-9-11(18-7(2)14)21-12(19-8(3)15)10(16-4)20-9/h9-12H,5H2,1-4H3/t9?,10-,11+,12?/m1/s1
InChIKeyPBAACGVYOVLEDL-UPOSSJBDSA-N
XLogP0.43
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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,6R)-3,5-diacetyloxy-6-methoxy-1,4-oxathian-2-yl]methyl acetate?
The IUPAC name of [(3S,6R)-3,5-diacetyloxy-6-methoxy-1,4-oxathian-2-yl]methyl acetate (CID 130388610) is [(3S,6R)-3,5-diacetyloxy-6-methoxy-1,4-oxathian-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-3,5-diacetyloxy-6-methoxy-1,4-oxathian-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-3,5-diacetyloxy-6-methoxy-1,4-oxathian-2-yl]methyl acetate is CO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)SC1OC(C)=O.
What is the InChIKey of [(3S,6R)-3,5-diacetyloxy-6-methoxy-1,4-oxathian-2-yl]methyl acetate?
The InChIKey is PBAACGVYOVLEDL-UPOSSJBDSA-N. The full InChI is InChI=1S/C12H18O8S/c1-6(13)17-5-9-11(18-7(2)14)21-12(19-8(3)15)10(16-4)20-9/h9-12H,5H2,1-4H3/t9?,10-,11+,12?/m1/s1.
What are the key properties of [(3S,6R)-3,5-diacetyloxy-6-methoxy-1,4-oxathian-2-yl]methyl acetate?
[(3S,6R)-3,5-diacetyloxy-6-methoxy-1,4-oxathian-2-yl]methyl acetate has a molecular weight of 322.34 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3,5-diacetyloxy-6-methoxy-1,4-oxathian-2-yl]methyl acetate is sourced from PubChem (CID 130388610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).