3-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propanal

C12H18O4 — CID 10443687

IUPAC3-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propanal
SMILESC=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CCC=O
InChIInChI=1S/C12H18O4/c1-4-9-8(6-5-7-13)10-11(14-9)16-12(2,3)15-10/h4,7-11H,1,5-6H2,2-3H3/t8-,9-,10-,11-/m1/s1
InChIKeyBIDZKRFXHJGEBP-GWOFURMSSA-N
MW226.27 g/mol
LogP1.64
Rot. Bonds4

About 3-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propanal

3-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propanal (PubChem CID 10443687) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propanal.

Molecular Properties

Compound Name3-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propanal
PubChem CID10443687
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propanal
SMILESC=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CCC=O
InChIInChI=1S/C12H18O4/c1-4-9-8(6-5-7-13)10-11(14-9)16-12(2,3)15-10/h4,7-11H,1,5-6H2,2-3H3/t8-,9-,10-,11-/m1/s1
InChIKeyBIDZKRFXHJGEBP-GWOFURMSSA-N
XLogP1.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propanal?
The IUPAC name of 3-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propanal (CID 10443687) is 3-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propanal.
What is the SMILES notation for 3-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propanal?
The canonical SMILES for 3-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propanal is C=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CCC=O.
What is the InChIKey of 3-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propanal?
The InChIKey is BIDZKRFXHJGEBP-GWOFURMSSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-9-8(6-5-7-13)10-11(14-9)16-12(2,3)15-10/h4,7-11H,1,5-6H2,2-3H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of 3-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propanal?
3-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propanal has a molecular weight of 226.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,5R,6R,6aR)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]propanal is sourced from PubChem (CID 10443687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).