(3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde

C9H12O4 — CID 10921181

IUPAC(3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC=C1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=O
InChIInChI=1S/C9H12O4/c1-5-6(4-10)11-8-7(5)12-9(2,3)13-8/h4,6-8H,1H2,2-3H3/t6-,7-,8-/m1/s1
InChIKeyDYBKGCNQAAWLTB-BWZBUEFSSA-N
MW184.19 g/mol
LogP0.62
Rot. Bonds1

About (3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde

(3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 10921181) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID10921181
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC=C1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=O
InChIInChI=1S/C9H12O4/c1-5-6(4-10)11-8-7(5)12-9(2,3)13-8/h4,6-8H,1H2,2-3H3/t6-,7-,8-/m1/s1
InChIKeyDYBKGCNQAAWLTB-BWZBUEFSSA-N
XLogP0.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.62
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,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The IUPAC name of (3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde (CID 10921181) is (3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde.
What is the SMILES notation for (3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The canonical SMILES for (3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde is C=C1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=O.
What is the InChIKey of (3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is DYBKGCNQAAWLTB-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-6(4-10)11-8-7(5)12-9(2,3)13-8/h4,6-8H,1H2,2-3H3/t6-,7-,8-/m1/s1.
What are the key properties of (3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
(3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde has a molecular weight of 184.19 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 10921181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).