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

C12H18O5 — CID 11680313

IUPAC(3aR,5S,6R,6aR)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC/C=C/CO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=O
InChIInChI=1S/C12H18O5/c1-4-5-6-14-9-8(7-13)15-11-10(9)16-12(2,3)17-11/h4-5,7-11H,6H2,1-3H3/b5-4+/t8-,9-,10-,11-/m1/s1
InChIKeySZWXICDTLNEADG-CCKBRIGJSA-N
MW242.27 g/mol
LogP1.02
Rot. Bonds4

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

(3aR,5S,6R,6aR)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 11680313) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID11680313
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(3aR,5S,6R,6aR)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC/C=C/CO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=O
InChIInChI=1S/C12H18O5/c1-4-5-6-14-9-8(7-13)15-11-10(9)16-12(2,3)17-11/h4-5,7-11H,6H2,1-3H3/b5-4+/t8-,9-,10-,11-/m1/s1
InChIKeySZWXICDTLNEADG-CCKBRIGJSA-N
XLogP1.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.02
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)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde with MolForge

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Related Compounds

[(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] prop-2-enoate
CID 11345509
(3aR,5S,6S,6aR)-6-(Allyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11806417
[(1R,2R)-3-oxo-1-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2-prop-2-enoxypropyl] formate
CID 134987506
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl prop-2-enyl carbonate
CID 131844441
(3aR,5S,6S,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11311406
2,2-Dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 72796486
(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 10683317
methyl (E)-4-[[(3aR,5S,6S,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]but-2-enoate
CID 10755607
(3aR,5R,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 10879703
(3aR,5S,6R,6aR)-2,2,6-trimethyl-6-prop-2-enoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11107523
(3aS,5S,6R,6aS)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11117796
(3aR,4R,6S,6aR)-2,2-dimethyl-4-prop-2-enoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 11128045

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The IUPAC name of (3aR,5S,6R,6aR)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde (CID 11680313) is (3aR,5S,6R,6aR)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde.
What is the SMILES notation for (3aR,5S,6R,6aR)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The canonical SMILES for (3aR,5S,6R,6aR)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde is C/C=C/CO[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)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is SZWXICDTLNEADG-CCKBRIGJSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-5-6-14-9-8(7-13)15-11-10(9)16-12(2,3)17-11/h4-5,7-11H,6H2,1-3H3/b5-4+/t8-,9-,10-,11-/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
(3aR,5S,6R,6aR)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde has a molecular weight of 242.27 g/mol, XLogP of 1.02, 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)-6-[(E)-but-2-enoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 11680313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).