(3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H17NO3 — CID 7127018

IUPAC(3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1C[C@H]1CCCO1
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/t9-,10-,11-/m1/s1
InChIKeyQHPIEADHRQVPCV-GMTAPVOTSA-N
MW235.28 g/mol
LogP1.12
Rot. Bonds2

About (3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7127018) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID7127018
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1C[C@H]1CCCO1
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/t9-,10-,11-/m1/s1
InChIKeyQHPIEADHRQVPCV-GMTAPVOTSA-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

2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23852138
(3aS,7aS)-2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11909115
(3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 126422720
(1S,2S,6R,7S,8S,9R)-8,9-dibromo-4-[[(2R)-oxolan-2-yl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98140638
1-(oxolan-2-ylmethyl)piperazine-2,6-dione
CID 64982518
(5Z)-5-(cyclohex-3-en-1-ylmethylidene)-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6524243
20-[[(2S)-oxolan-2-yl]methyl]-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaene-19,21-dione
CID 1280562
5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 804347
2-(oxolan-2-ylmethyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 20930756
5-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]oxy-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 1231025
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98121520
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92847651

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 7127018) is (3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1C[C@H]1CCCO1.
What is the InChIKey of (3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QHPIEADHRQVPCV-GMTAPVOTSA-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/t9-,10-,11-/m1/s1.
What are the key properties of (3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-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 (3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7127018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).