1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-isoindole

C17H23NO2 — CID 79906704

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-isoindole
SMILESc1ccc2c(c1)CNC2C1CCOC2(CCOCC2)C1
InChIInChI=1S/C17H23NO2/c1-2-4-15-14(3-1)12-18-16(15)13-5-8-20-17(11-13)6-9-19-10-7-17/h1-4,13,16,18H,5-12H2
InChIKeyPPDFLVPSSUOALN-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.81
Rot. Bonds1

About 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-isoindole

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-isoindole (PubChem CID 79906704) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-isoindole
PubChem CID79906704
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-isoindole
SMILESc1ccc2c(c1)CNC2C1CCOC2(CCOCC2)C1
InChIInChI=1S/C17H23NO2/c1-2-4-15-14(3-1)12-18-16(15)13-5-8-20-17(11-13)6-9-19-10-7-17/h1-4,13,16,18H,5-12H2
InChIKeyPPDFLVPSSUOALN-UHFFFAOYSA-N
XLogP2.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-2,3-dihydro-1H-isoindol-1-yl]-2,3-dihydro-1H-isoindole
CID 134966624
4-(2,3-dihydro-1H-isoindol-1-yl)cyclohexan-1-amine
CID 83261375
3-(2,6-dioxaspiro[4.5]decan-9-yl)-1,2,3,4-tetrahydroquinoline
CID 106780797
2-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methyl-1,2,3,4-tetrahydroquinoline
CID 106780788
(2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one
CID 139094638
2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-inden-1-ol
CID 79909534
2-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4-tetrahydroquinoline
CID 79906700
N-phenyl-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79897459
3-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylcyclopentan-1-amine
CID 79922466
2-methyl-4-(5-oxaspiro[3.5]nonan-8-yl)-1,2,3,4-tetrahydroquinoline
CID 106780453
3-(1,9-dioxaspiro[5.5]undecan-4-yl)piperidin-2-one
CID 104679174
4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane
CID 79924284

Frequently Asked Questions

What is the IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-isoindole?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-isoindole (CID 79906704) is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-isoindole?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-isoindole is c1ccc2c(c1)CNC2C1CCOC2(CCOCC2)C1.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-isoindole?
The InChIKey is PPDFLVPSSUOALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-4-15-14(3-1)12-18-16(15)13-5-8-20-17(11-13)6-9-19-10-7-17/h1-4,13,16,18H,5-12H2.
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-isoindole?
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-isoindole has a molecular weight of 273.38 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 79906704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).