(4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) acetate

C12H18O4 — CID 538865

IUPAC(4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) acetate
SMILESCC(=O)OC1CCC2C(OC(C)=O)CCC12
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
InChIKeyHYVIARUUVHVLHF-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.67
Rot. Bonds2

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

(4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) acetate (PubChem CID 538865) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) acetate
PubChem CID538865
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) acetate
SMILESCC(=O)OC1CCC2C(OC(C)=O)CCC12
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
InChIKeyHYVIARUUVHVLHF-UHFFFAOYSA-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 (4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) acetate?
The IUPAC name of (4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) acetate (CID 538865) is (4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) acetate.
What is the SMILES notation for (4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) acetate?
The canonical SMILES for (4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) acetate is CC(=O)OC1CCC2C(OC(C)=O)CCC12.
What is the InChIKey of (4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) acetate?
The InChIKey is HYVIARUUVHVLHF-UHFFFAOYSA-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.
What are the key properties of (4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) acetate?
(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 (4-acetyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) acetate is sourced from PubChem (CID 538865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).