spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde

C12H16O3 — CID 122635452

IUPACspiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde
SMILESO=CC12CCCC1=CC1(CC2)OCCO1
InChIInChI=1S/C12H16O3/c13-9-11-3-1-2-10(11)8-12(5-4-11)14-6-7-15-12/h8-9H,1-7H2
InChIKeyOWTAORWJCCHAKJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.82
Rot. Bonds1

About spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde

spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde (PubChem CID 122635452) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde
PubChem CID122635452
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namespiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde
SMILESO=CC12CCCC1=CC1(CC2)OCCO1
InChIInChI=1S/C12H16O3/c13-9-11-3-1-2-10(11)8-12(5-4-11)14-6-7-15-12/h8-9H,1-7H2
InChIKeyOWTAORWJCCHAKJ-UHFFFAOYSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde?
The IUPAC name of spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde (CID 122635452) is spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde.
What is the SMILES notation for spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde?
The canonical SMILES for spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde is O=CC12CCCC1=CC1(CC2)OCCO1.
What is the InChIKey of spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde?
The InChIKey is OWTAORWJCCHAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-9-11-3-1-2-10(11)8-12(5-4-11)14-6-7-15-12/h8-9H,1-7H2.
What are the key properties of spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde?
spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde has a molecular weight of 208.26 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-carbaldehyde is sourced from PubChem (CID 122635452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).