2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde

C12H14O5 — CID 11970093

IUPAC2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde
SMILESO=CC[C@]12CC(=O)OC(C=CC13OCCO3)C2
InChIInChI=1S/C12H14O5/c13-4-3-11-7-9(17-10(14)8-11)1-2-12(11)15-5-6-16-12/h1-2,4,9H,3,5-8H2/t9?,11-/m0/s1
InChIKeyAFKOMRXSQSJKJL-UMJHXOGRSA-N
MW238.24 g/mol
LogP0.58
Rot. Bonds2

About 2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde

2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde (PubChem CID 11970093) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde
PubChem CID11970093
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde
SMILESO=CC[C@]12CC(=O)OC(C=CC13OCCO3)C2
InChIInChI=1S/C12H14O5/c13-4-3-11-7-9(17-10(14)8-11)1-2-12(11)15-5-6-16-12/h1-2,4,9H,3,5-8H2/t9?,11-/m0/s1
InChIKeyAFKOMRXSQSJKJL-UMJHXOGRSA-N
XLogP0.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.58
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 2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde?
The IUPAC name of 2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde (CID 11970093) is 2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde.
What is the SMILES notation for 2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde?
The canonical SMILES for 2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde is O=CC[C@]12CC(=O)OC(C=CC13OCCO3)C2.
What is the InChIKey of 2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde?
The InChIKey is AFKOMRXSQSJKJL-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H14O5/c13-4-3-11-7-9(17-10(14)8-11)1-2-12(11)15-5-6-16-12/h1-2,4,9H,3,5-8H2/t9?,11-/m0/s1.
What are the key properties of 2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde?
2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde has a molecular weight of 238.24 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde is sourced from PubChem (CID 11970093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).