3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde

C13H16O4 — CID 87414918

IUPAC3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde
SMILESCC12CC(C=O)C(=O)C=C1CCC21OCCO1
InChIInChI=1S/C13H16O4/c1-12-7-9(8-14)11(15)6-10(12)2-3-13(12)16-4-5-17-13/h6,8-9H,2-5,7H2,1H3
InChIKeySYPBNATWSLUMHH-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.24
Rot. Bonds1

About 3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde

3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde (PubChem CID 87414918) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde.

Molecular Properties

Compound Name3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde
PubChem CID87414918
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde
SMILESCC12CC(C=O)C(=O)C=C1CCC21OCCO1
InChIInChI=1S/C13H16O4/c1-12-7-9(8-14)11(15)6-10(12)2-3-13(12)16-4-5-17-13/h6,8-9H,2-5,7H2,1H3
InChIKeySYPBNATWSLUMHH-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde?
The IUPAC name of 3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde (CID 87414918) is 3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde.
What is the SMILES notation for 3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde?
The canonical SMILES for 3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde is CC12CC(C=O)C(=O)C=C1CCC21OCCO1.
What is the InChIKey of 3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde?
The InChIKey is SYPBNATWSLUMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-12-7-9(8-14)11(15)6-10(12)2-3-13(12)16-4-5-17-13/h6,8-9H,2-5,7H2,1H3.
What are the key properties of 3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde?
3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde has a molecular weight of 236.27 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde is sourced from PubChem (CID 87414918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).