7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde

C14H20O4 — CID 58048719

IUPAC7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde
SMILESO=CCC12CCCC(C=O)C1C1(CC2)OCCO1
InChIInChI=1S/C14H20O4/c15-7-6-13-3-1-2-11(10-16)12(13)14(5-4-13)17-8-9-18-14/h7,10-12H,1-6,8-9H2
InChIKeyFIDYTNHDRMMDKA-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.71
Rot. Bonds3

About 7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde

7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde (PubChem CID 58048719) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde.

Molecular Properties

Compound Name7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde
PubChem CID58048719
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde
SMILESO=CCC12CCCC(C=O)C1C1(CC2)OCCO1
InChIInChI=1S/C14H20O4/c15-7-6-13-3-1-2-11(10-16)12(13)14(5-4-13)17-8-9-18-14/h7,10-12H,1-6,8-9H2
InChIKeyFIDYTNHDRMMDKA-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde?
The IUPAC name of 7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde (CID 58048719) is 7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde.
What is the SMILES notation for 7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde?
The canonical SMILES for 7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde is O=CCC12CCCC(C=O)C1C1(CC2)OCCO1.
What is the InChIKey of 7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde?
The InChIKey is FIDYTNHDRMMDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c15-7-6-13-3-1-2-11(10-16)12(13)14(5-4-13)17-8-9-18-14/h7,10-12H,1-6,8-9H2.
What are the key properties of 7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde?
7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde has a molecular weight of 252.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'a-(2-oxoethyl)spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,7-hexahydro-1H-indene]-4'-carbaldehyde is sourced from PubChem (CID 58048719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).