2-(oxolan-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H17NO3 — CID 2906596

IUPAC2-(oxolan-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CC1CCCO1
InChIInChI=1S/C13H17NO3/c15-12-10-5-1-2-6-11(10)13(16)14(12)8-9-4-3-7-17-9/h1-2,9-11H,3-8H2
InChIKeyQHPIEADHRQVPCV-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.12
Rot. Bonds2

About 2-(oxolan-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(oxolan-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2906596) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2906596
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(oxolan-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CC1CCCO1
InChIInChI=1S/C13H17NO3/c15-12-10-5-1-2-6-11(10)13(16)14(12)8-9-4-3-7-17-9/h1-2,9-11H,3-8H2
InChIKeyQHPIEADHRQVPCV-UHFFFAOYSA-N
XLogP1.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Tetrahydro-furan-2-ylmethyl)-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-ene-3,5-dione
CID 652778
1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-(4-(2-(1-pyrrolidinyl)ethoxy)cyclohexyl)-
CID 43613
2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl(cyclohex-3-en-1-yl)methanone
CID 122160458
2-[(Oxiran-2-yl)methyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 20569162
2-(Oxiran-2-ylmethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 21266696
(2R,6S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 176205543
(1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 176698530
1-(1,3-Dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl acetate
CID 251311
(3aS,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 885498
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-(tetrahydrofuran-2-ylmethyl)propanamide
CID 6462760
(3aS,7aS)-2-[[(2S)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6544851
(3aS,7aS)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6952892

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(oxolan-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2906596) is 2-(oxolan-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1CC1CCCO1.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QHPIEADHRQVPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-12-10-5-1-2-6-11(10)13(16)14(12)8-9-4-3-7-17-9/h1-2,9-11H,3-8H2.
What are the key properties of 2-(oxolan-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(oxolan-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 235.28 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2906596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).