(3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole

C12H18O2 — CID 59608045

IUPAC(3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
SMILESC=C[C@@H]1C=C(CC)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18O2/c1-5-8-7-9(6-2)11-10(8)13-12(3,4)14-11/h5,7-8,10-11H,1,6H2,2-4H3/t8-,10+,11-/m1/s1
InChIKeyVBIBBMWZYJEFHQ-DVVUODLYSA-N
MW194.27 g/mol
LogP2.66
Rot. Bonds2

About (3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole

(3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole (PubChem CID 59608045) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
PubChem CID59608045
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
SMILESC=C[C@@H]1C=C(CC)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18O2/c1-5-8-7-9(6-2)11-10(8)13-12(3,4)14-11/h5,7-8,10-11H,1,6H2,2-4H3/t8-,10+,11-/m1/s1
InChIKeyVBIBBMWZYJEFHQ-DVVUODLYSA-N
XLogP2.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole?
The IUPAC name of (3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole (CID 59608045) is (3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole.
What is the SMILES notation for (3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole?
The canonical SMILES for (3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole is C=C[C@@H]1C=C(CC)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole?
The InChIKey is VBIBBMWZYJEFHQ-DVVUODLYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-8-7-9(6-2)11-10(8)13-12(3,4)14-11/h5,7-8,10-11H,1,6H2,2-4H3/t8-,10+,11-/m1/s1.
What are the key properties of (3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole?
(3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole has a molecular weight of 194.27 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-6-ethenyl-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole is sourced from PubChem (CID 59608045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).