[(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate

C11H16O5 — CID 11436112

IUPAC[(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
SMILESC=C[C@H]1O[C@H](OC(C)=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H16O5/c1-5-7-8-9(16-11(3,4)15-8)10(14-7)13-6(2)12/h5,7-10H,1H2,2-4H3/t7-,8+,9+,10+/m1/s1
InChIKeyQRDCHVOYAHZKPM-KATARQTJSA-N
MW228.24 g/mol
LogP0.98
Rot. Bonds2

About [(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate

[(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate (PubChem CID 11436112) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is [(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
PubChem CID11436112
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name[(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
SMILESC=C[C@H]1O[C@H](OC(C)=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H16O5/c1-5-7-8-9(16-11(3,4)15-8)10(14-7)13-6(2)12/h5,7-10H,1H2,2-4H3/t7-,8+,9+,10+/m1/s1
InChIKeyQRDCHVOYAHZKPM-KATARQTJSA-N
XLogP0.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The IUPAC name of [(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate (CID 11436112) is [(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate.
What is the SMILES notation for [(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The canonical SMILES for [(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate is C=C[C@H]1O[C@H](OC(C)=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The InChIKey is QRDCHVOYAHZKPM-KATARQTJSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-7-8-9(16-11(3,4)15-8)10(14-7)13-6(2)12/h5,7-10H,1H2,2-4H3/t7-,8+,9+,10+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
[(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate has a molecular weight of 228.24 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate is sourced from PubChem (CID 11436112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).