2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane

C20H31NO2 — CID 91078285

IUPAC2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane
SMILESCC.c1ccc2c(c1)CN(CCC1CCC3(CC1)OCCO3)C2
InChIInChI=1S/C18H25NO2.C2H6/c1-2-4-17-14-19(13-16(17)3-1)10-7-15-5-8-18(9-6-15)20-11-12-21-18;1-2/h1-4,15H,5-14H2;1-2H3
InChIKeyDAIYZGFLOFIRHY-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.35
Rot. Bonds3

About 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane

2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane (PubChem CID 91078285) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane.

Molecular Properties

Compound Name2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane
PubChem CID91078285
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane
SMILESCC.c1ccc2c(c1)CN(CCC1CCC3(CC1)OCCO3)C2
InChIInChI=1S/C18H25NO2.C2H6/c1-2-4-17-14-19(13-16(17)3-1)10-7-15-5-8-18(9-6-15)20-11-12-21-18;1-2/h1-4,15H,5-14H2;1-2H3
InChIKeyDAIYZGFLOFIRHY-UHFFFAOYSA-N
XLogP4.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane?
The IUPAC name of 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane (CID 91078285) is 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane.
What is the SMILES notation for 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane?
The canonical SMILES for 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane is CC.c1ccc2c(c1)CN(CCC1CCC3(CC1)OCCO3)C2.
What is the InChIKey of 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane?
The InChIKey is DAIYZGFLOFIRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2.C2H6/c1-2-4-17-14-19(13-16(17)3-1)10-7-15-5-8-18(9-6-15)20-11-12-21-18;1-2/h1-4,15H,5-14H2;1-2H3.
What are the key properties of 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane?
2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane has a molecular weight of 317.47 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane is sourced from PubChem (CID 91078285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).