bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate

C28H34N2O8 — CID 18779252

IUPACbis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
SMILESO=C(OCCN1C(=O)C2CC=CCC2C1=O)C1CCCCC1C(=O)OCCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C28H34N2O8/c31-23-17-7-1-2-8-18(17)24(32)29(23)13-15-37-27(35)21-11-5-6-12-22(21)28(36)38-16-14-30-25(33)19-9-3-4-10-20(19)26(30)34/h1-4,17-22H,5-16H2
InChIKeyIFGLVXOPSOWTNQ-UHFFFAOYSA-N
MW526.59 g/mol
LogP1.78
Rot. Bonds8

About bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate

bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate (PubChem CID 18779252) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
PubChem CID18779252
Molecular FormulaC28H34N2O8
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC Namebis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
SMILESO=C(OCCN1C(=O)C2CC=CCC2C1=O)C1CCCCC1C(=O)OCCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C28H34N2O8/c31-23-17-7-1-2-8-18(17)24(32)29(23)13-15-37-27(35)21-11-5-6-12-22(21)28(36)38-16-14-30-25(33)19-9-3-4-10-20(19)26(30)34/h1-4,17-22H,5-16H2
InChIKeyIFGLVXOPSOWTNQ-UHFFFAOYSA-N
XLogP1.78
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate with MolForge

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Related Compounds

2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate
CID 167333273
(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98050631
(3aR,7aS)-2-(5-methoxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98350564
(3aS,7aR)-2-[(2-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104963170
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7118477
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 2047047
2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 62269860
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide
CID 8835252
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclododecylbutanamide
CID 8835256
N-cycloheptyl-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanamide
CID 6462146
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclooctylbutanamide
CID 8835283
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-propan-2-ylbutanamide
CID 8817641

Frequently Asked Questions

What is the IUPAC name of bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate (CID 18779252) is bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate is O=C(OCCN1C(=O)C2CC=CCC2C1=O)C1CCCCC1C(=O)OCCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is IFGLVXOPSOWTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O8/c31-23-17-7-1-2-8-18(17)24(32)29(23)13-15-37-27(35)21-11-5-6-12-22(21)28(36)38-16-14-30-25(33)19-9-3-4-10-20(19)26(30)34/h1-4,17-22H,5-16H2.
What are the key properties of bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate?
bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 526.59 g/mol, XLogP of 1.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 18779252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).