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

C12H18O4 — CID 10242805

IUPAC(3aR,5S,6S,6aR)-6-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC=CCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=O
InChIInChI=1S/C12H18O4/c1-4-5-6-8-9(7-13)14-11-10(8)15-12(2,3)16-11/h4,7-11H,1,5-6H2,2-3H3/t8-,9+,10+,11+/m0/s1
InChIKeyWMJKJNPGIQNZBD-LNFKQOIKSA-N
MW226.27 g/mol
LogP1.64
Rot. Bonds4

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

(3aR,5S,6S,6aR)-6-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 10242805) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-6-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-6-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID10242805
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3aR,5S,6S,6aR)-6-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC=CCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=O
InChIInChI=1S/C12H18O4/c1-4-5-6-8-9(7-13)14-11-10(8)15-12(2,3)16-11/h4,7-11H,1,5-6H2,2-3H3/t8-,9+,10+,11+/m0/s1
InChIKeyWMJKJNPGIQNZBD-LNFKQOIKSA-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 (3aR,5S,6S,6aR)-6-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The IUPAC name of (3aR,5S,6S,6aR)-6-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde (CID 10242805) is (3aR,5S,6S,6aR)-6-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde.
What is the SMILES notation for (3aR,5S,6S,6aR)-6-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The canonical SMILES for (3aR,5S,6S,6aR)-6-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde is C=CCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=O.
What is the InChIKey of (3aR,5S,6S,6aR)-6-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is WMJKJNPGIQNZBD-LNFKQOIKSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-6-8-9(7-13)14-11-10(8)15-12(2,3)16-11/h4,7-11H,1,5-6H2,2-3H3/t8-,9+,10+,11+/m0/s1.
What are the key properties of (3aR,5S,6S,6aR)-6-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
(3aR,5S,6S,6aR)-6-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde 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 (3aR,5S,6S,6aR)-6-but-3-enyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 10242805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).