[(3aS)-3-ethoxy-3a,4,5,6-tetrahydropentalen-1-yl] acetate

C12H16O3 — CID 101022625

IUPAC[(3aS)-3-ethoxy-3a,4,5,6-tetrahydropentalen-1-yl] acetate
SMILESCCOC1=CC(OC(C)=O)=C2CCC[C@H]12
InChIInChI=1S/C12H16O3/c1-3-14-11-7-12(15-8(2)13)10-6-4-5-9(10)11/h7,9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyWUAXMGBFFHIVBN-VIFPVBQESA-N
MW208.26 g/mol
LogP2.54
Rot. Bonds3

About [(3aS)-3-ethoxy-3a,4,5,6-tetrahydropentalen-1-yl] acetate

[(3aS)-3-ethoxy-3a,4,5,6-tetrahydropentalen-1-yl] acetate (PubChem CID 101022625) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is [(3aS)-3-ethoxy-3a,4,5,6-tetrahydropentalen-1-yl] acetate.

Molecular Properties

Compound Name[(3aS)-3-ethoxy-3a,4,5,6-tetrahydropentalen-1-yl] acetate
PubChem CID101022625
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name[(3aS)-3-ethoxy-3a,4,5,6-tetrahydropentalen-1-yl] acetate
SMILESCCOC1=CC(OC(C)=O)=C2CCC[C@H]12
InChIInChI=1S/C12H16O3/c1-3-14-11-7-12(15-8(2)13)10-6-4-5-9(10)11/h7,9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyWUAXMGBFFHIVBN-VIFPVBQESA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aS)-3-ethoxy-3a,4,5,6-tetrahydropentalen-1-yl] acetate?
The IUPAC name of [(3aS)-3-ethoxy-3a,4,5,6-tetrahydropentalen-1-yl] acetate (CID 101022625) is [(3aS)-3-ethoxy-3a,4,5,6-tetrahydropentalen-1-yl] acetate.
What is the SMILES notation for [(3aS)-3-ethoxy-3a,4,5,6-tetrahydropentalen-1-yl] acetate?
The canonical SMILES for [(3aS)-3-ethoxy-3a,4,5,6-tetrahydropentalen-1-yl] acetate is CCOC1=CC(OC(C)=O)=C2CCC[C@H]12.
What is the InChIKey of [(3aS)-3-ethoxy-3a,4,5,6-tetrahydropentalen-1-yl] acetate?
The InChIKey is WUAXMGBFFHIVBN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16O3/c1-3-14-11-7-12(15-8(2)13)10-6-4-5-9(10)11/h7,9H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of [(3aS)-3-ethoxy-3a,4,5,6-tetrahydropentalen-1-yl] acetate?
[(3aS)-3-ethoxy-3a,4,5,6-tetrahydropentalen-1-yl] acetate has a molecular weight of 208.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS)-3-ethoxy-3a,4,5,6-tetrahydropentalen-1-yl] acetate is sourced from PubChem (CID 101022625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).