[(1R,3aS,4R,6aS)-4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate

C12H18O4 — CID 11746322

IUPAC[(1R,3aS,4R,6aS)-4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H]2[C@@H]1CC[C@H]2OC(C)=O
InChIInChI=1S/C12H18O4/c1-7(13)15-11-5-3-10-9(11)4-6-12(10)16-8(2)14/h9-12H,3-6H2,1-2H3/t9-,10-,11+,12+/m0/s1
InChIKeyHYVIARUUVHVLHF-NNYUYHANSA-N
MW226.27 g/mol
LogP1.67
Rot. Bonds2

About [(1R,3aS,4R,6aS)-4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate

[(1R,3aS,4R,6aS)-4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate (PubChem CID 11746322) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(1R,3aS,4R,6aS)-4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3aS,4R,6aS)-4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate
PubChem CID11746322
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(1R,3aS,4R,6aS)-4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H]2[C@@H]1CC[C@H]2OC(C)=O
InChIInChI=1S/C12H18O4/c1-7(13)15-11-5-3-10-9(11)4-6-12(10)16-8(2)14/h9-12H,3-6H2,1-2H3/t9-,10-,11+,12+/m0/s1
InChIKeyHYVIARUUVHVLHF-NNYUYHANSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,4R,6aS)-4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate?
The IUPAC name of [(1R,3aS,4R,6aS)-4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate (CID 11746322) is [(1R,3aS,4R,6aS)-4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate.
What is the SMILES notation for [(1R,3aS,4R,6aS)-4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate?
The canonical SMILES for [(1R,3aS,4R,6aS)-4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate is CC(=O)O[C@@H]1CC[C@H]2[C@@H]1CC[C@H]2OC(C)=O.
What is the InChIKey of [(1R,3aS,4R,6aS)-4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate?
The InChIKey is HYVIARUUVHVLHF-NNYUYHANSA-N. The full InChI is InChI=1S/C12H18O4/c1-7(13)15-11-5-3-10-9(11)4-6-12(10)16-8(2)14/h9-12H,3-6H2,1-2H3/t9-,10-,11+,12+/m0/s1.
What are the key properties of [(1R,3aS,4R,6aS)-4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate?
[(1R,3aS,4R,6aS)-4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate has a molecular weight of 226.27 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,4R,6aS)-4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] acetate is sourced from PubChem (CID 11746322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).