[(1R,3aR,6aR)-1-formyl-4,6a-dihydro-3aH-pentalen-1-yl] acetate

C11H12O3 — CID 130765410

IUPAC[(1R,3aR,6aR)-1-formyl-4,6a-dihydro-3aH-pentalen-1-yl] acetate
SMILESCC(=O)O[C@]1(C=O)C=C[C@H]2CC=C[C@H]21
InChIInChI=1S/C11H12O3/c1-8(13)14-11(7-12)6-5-9-3-2-4-10(9)11/h2,4-7,9-10H,3H2,1H3/t9-,10-,11+/m1/s1
InChIKeyAWBVOGJLENGCPL-MXWKQRLJSA-N
MW192.21 g/mol
LogP1.25
Rot. Bonds2

About [(1R,3aR,6aR)-1-formyl-4,6a-dihydro-3aH-pentalen-1-yl] acetate

[(1R,3aR,6aR)-1-formyl-4,6a-dihydro-3aH-pentalen-1-yl] acetate (PubChem CID 130765410) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is [(1R,3aR,6aR)-1-formyl-4,6a-dihydro-3aH-pentalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,6aR)-1-formyl-4,6a-dihydro-3aH-pentalen-1-yl] acetate
PubChem CID130765410
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name[(1R,3aR,6aR)-1-formyl-4,6a-dihydro-3aH-pentalen-1-yl] acetate
SMILESCC(=O)O[C@]1(C=O)C=C[C@H]2CC=C[C@H]21
InChIInChI=1S/C11H12O3/c1-8(13)14-11(7-12)6-5-9-3-2-4-10(9)11/h2,4-7,9-10H,3H2,1H3/t9-,10-,11+/m1/s1
InChIKeyAWBVOGJLENGCPL-MXWKQRLJSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1-Formyl-5-prop-2-enylcyclopent-2-en-1-yl) acetate
CID 88739725
5-butyl-2H-furan-5-carbaldehyde
CID 174716932

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,6aR)-1-formyl-4,6a-dihydro-3aH-pentalen-1-yl] acetate?
The IUPAC name of [(1R,3aR,6aR)-1-formyl-4,6a-dihydro-3aH-pentalen-1-yl] acetate (CID 130765410) is [(1R,3aR,6aR)-1-formyl-4,6a-dihydro-3aH-pentalen-1-yl] acetate.
What is the SMILES notation for [(1R,3aR,6aR)-1-formyl-4,6a-dihydro-3aH-pentalen-1-yl] acetate?
The canonical SMILES for [(1R,3aR,6aR)-1-formyl-4,6a-dihydro-3aH-pentalen-1-yl] acetate is CC(=O)O[C@]1(C=O)C=C[C@H]2CC=C[C@H]21.
What is the InChIKey of [(1R,3aR,6aR)-1-formyl-4,6a-dihydro-3aH-pentalen-1-yl] acetate?
The InChIKey is AWBVOGJLENGCPL-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H12O3/c1-8(13)14-11(7-12)6-5-9-3-2-4-10(9)11/h2,4-7,9-10H,3H2,1H3/t9-,10-,11+/m1/s1.
What are the key properties of [(1R,3aR,6aR)-1-formyl-4,6a-dihydro-3aH-pentalen-1-yl] acetate?
[(1R,3aR,6aR)-1-formyl-4,6a-dihydro-3aH-pentalen-1-yl] acetate has a molecular weight of 192.21 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,6aR)-1-formyl-4,6a-dihydro-3aH-pentalen-1-yl] acetate is sourced from PubChem (CID 130765410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).