(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde

C13H20O5 — CID 11594065

IUPAC(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESCC(C)=CCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=O
InChIInChI=1S/C13H20O5/c1-8(2)5-6-15-10-9(7-14)16-12-11(10)17-13(3,4)18-12/h5,7,9-12H,6H2,1-4H3/t9-,10-,11-,12-/m1/s1
InChIKeyGTAQGOSVAWVYED-DDHJBXDOSA-N
MW256.30 g/mol
LogP1.41
Rot. Bonds4

About (3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde

(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 11594065) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID11594065
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESCC(C)=CCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=O
InChIInChI=1S/C13H20O5/c1-8(2)5-6-15-10-9(7-14)16-12-11(10)17-13(3,4)18-12/h5,7,9-12H,6H2,1-4H3/t9-,10-,11-,12-/m1/s1
InChIKeyGTAQGOSVAWVYED-DDHJBXDOSA-N
XLogP1.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The IUPAC name of (3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde (CID 11594065) is (3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde.
What is the SMILES notation for (3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The canonical SMILES for (3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde is CC(C)=CCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=O.
What is the InChIKey of (3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is GTAQGOSVAWVYED-DDHJBXDOSA-N. The full InChI is InChI=1S/C13H20O5/c1-8(2)5-6-15-10-9(7-14)16-12-11(10)17-13(3,4)18-12/h5,7,9-12H,6H2,1-4H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde has a molecular weight of 256.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 11594065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).