[(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate

C11H14O5 — CID 10900310

IUPAC[(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)O[C@H]1C(C=O)=C[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H14O5/c1-6(13)14-9-7(5-12)4-8-10(9)16-11(2,3)15-8/h4-5,8-10H,1-3H3/t8-,9+,10-/m1/s1
InChIKeyBVYYHBBCFJKUOO-KXUCPTDWSA-N
MW226.23 g/mol
LogP0.58
Rot. Bonds2

About [(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate

[(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate (PubChem CID 10900310) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is [(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
PubChem CID10900310
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name[(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)O[C@H]1C(C=O)=C[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H14O5/c1-6(13)14-9-7(5-12)4-8-10(9)16-11(2,3)15-8/h4-5,8-10H,1-3H3/t8-,9+,10-/m1/s1
InChIKeyBVYYHBBCFJKUOO-KXUCPTDWSA-N
XLogP0.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate?
The IUPAC name of [(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate (CID 10900310) is [(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate?
The canonical SMILES for [(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate is CC(=O)O[C@H]1C(C=O)=C[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate?
The InChIKey is BVYYHBBCFJKUOO-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H14O5/c1-6(13)14-9-7(5-12)4-8-10(9)16-11(2,3)15-8/h4-5,8-10H,1-3H3/t8-,9+,10-/m1/s1.
What are the key properties of [(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate?
[(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate has a molecular weight of 226.23 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate is sourced from PubChem (CID 10900310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).