(3aR,5S,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde

C11H16O5 — CID 46243292

IUPAC(3aR,5S,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC=C[C@@]1(OC)[C@@H](C=O)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H16O5/c1-5-11(13-4)7(6-12)14-9-8(11)15-10(2,3)16-9/h5-9H,1H2,2-4H3/t7-,8+,9-,11-/m1/s1
InChIKeyVBFXSNWZELITAB-PKIKSRDPSA-N
MW228.24 g/mol
LogP0.63
Rot. Bonds3

About (3aR,5S,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde

(3aR,5S,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 46243292) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID46243292
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(3aR,5S,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC=C[C@@]1(OC)[C@@H](C=O)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H16O5/c1-5-11(13-4)7(6-12)14-9-8(11)15-10(2,3)16-9/h5-9H,1H2,2-4H3/t7-,8+,9-,11-/m1/s1
InChIKeyVBFXSNWZELITAB-PKIKSRDPSA-N
XLogP0.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.63
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'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The IUPAC name of (3aR,5S,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde (CID 46243292) is (3aR,5S,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde.
What is the SMILES notation for (3aR,5S,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The canonical SMILES for (3aR,5S,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde is C=C[C@@]1(OC)[C@@H](C=O)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,5S,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is VBFXSNWZELITAB-PKIKSRDPSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-11(13-4)7(6-12)14-9-8(11)15-10(2,3)16-9/h5-9H,1H2,2-4H3/t7-,8+,9-,11-/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
(3aR,5S,6R,6aR)-6-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde has a molecular weight of 228.24 g/mol, XLogP of 0.63, 3 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-ethenyl-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 46243292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).