(3aR,5S,6S,6aR)-5-ethenyl-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

C12H20O3 — CID 58166334

IUPAC(3aR,5S,6S,6aR)-5-ethenyl-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
SMILESC=C[C@]1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C
InChIInChI=1S/C12H20O3/c1-6-12(7-2)8(3)9-10(15-12)14-11(4,5)13-9/h6,8-10H,1,7H2,2-5H3/t8-,9+,10-,12+/m0/s1
InChIKeyLWAMLXJHKZZOJU-MIZYBKAJSA-N
MW212.29 g/mol
LogP2.47
Rot. Bonds2

About (3aR,5S,6S,6aR)-5-ethenyl-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

(3aR,5S,6S,6aR)-5-ethenyl-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (PubChem CID 58166334) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-5-ethenyl-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-5-ethenyl-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
PubChem CID58166334
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3aR,5S,6S,6aR)-5-ethenyl-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
SMILESC=C[C@]1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C
InChIInChI=1S/C12H20O3/c1-6-12(7-2)8(3)9-10(15-12)14-11(4,5)13-9/h6,8-10H,1,7H2,2-5H3/t8-,9+,10-,12+/m0/s1
InChIKeyLWAMLXJHKZZOJU-MIZYBKAJSA-N
XLogP2.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,5S,6S,6aR)-5-ethenyl-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5S,6S,6aR)-5-ethenyl-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (CID 58166334) is (3aR,5S,6S,6aR)-5-ethenyl-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5S,6S,6aR)-5-ethenyl-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5S,6S,6aR)-5-ethenyl-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is C=C[C@]1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C.
What is the InChIKey of (3aR,5S,6S,6aR)-5-ethenyl-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The InChIKey is LWAMLXJHKZZOJU-MIZYBKAJSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-12(7-2)8(3)9-10(15-12)14-11(4,5)13-9/h6,8-10H,1,7H2,2-5H3/t8-,9+,10-,12+/m0/s1.
What are the key properties of (3aR,5S,6S,6aR)-5-ethenyl-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
(3aR,5S,6S,6aR)-5-ethenyl-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole has a molecular weight of 212.29 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR)-5-ethenyl-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is sourced from PubChem (CID 58166334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).