[(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate

C13H20O6 — CID 134194785

IUPAC[(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)[C@@H](C(C)=O)O[C@H]1C
InChIInChI=1S/C13H20O6/c1-6-11(7(2)14)17-8(3)13(19-10(5)16)12(6)18-9(4)15/h6,8,11-13H,1-5H3/t6-,8+,11+,12+,13+/m1/s1
InChIKeyJGZGPBJLFKBRMR-SAHVZDAXSA-N
MW272.30 g/mol
LogP0.86
Rot. Bonds3

About [(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate

[(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate (PubChem CID 134194785) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate
PubChem CID134194785
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)[C@@H](C(C)=O)O[C@H]1C
InChIInChI=1S/C13H20O6/c1-6-11(7(2)14)17-8(3)13(19-10(5)16)12(6)18-9(4)15/h6,8,11-13H,1-5H3/t6-,8+,11+,12+,13+/m1/s1
InChIKeyJGZGPBJLFKBRMR-SAHVZDAXSA-N
XLogP0.86
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate (CID 134194785) is [(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)[C@@H](C(C)=O)O[C@H]1C.
What is the InChIKey of [(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate?
The InChIKey is JGZGPBJLFKBRMR-SAHVZDAXSA-N. The full InChI is InChI=1S/C13H20O6/c1-6-11(7(2)14)17-8(3)13(19-10(5)16)12(6)18-9(4)15/h6,8,11-13H,1-5H3/t6-,8+,11+,12+,13+/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate?
[(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate has a molecular weight of 272.30 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6S)-2-acetyl-5-acetyloxy-3,6-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 134194785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).