(3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C31H38N2O10 — CID 176592758

About (3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 176592758) has the molecular formula C31H38N2O10 and a molecular weight of 598.65 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
• PubChem CID: 176592758
• Molecular Formula: C31H38N2O10
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.25
• IUPAC Name: (3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1CCOCCOCC13CC(COCCOCCN4C(=O)[C@@H]5[C@H](C4=O)[C@H]4C=C[C@@H]5O4)(C1)C3)[C@H]1C=C[C@@H]2O1
• InChI: InChI=1S/C31H38N2O10/c34-26-22-18-1-2-19(42-18)23(22)27(35)32(26)5-7-38-9-11-40-16-30-13-31(14-30,15-30)17-41-12-10-39-8-6-33-28(36)24-20-3-4-21(43-20)25(24)29(33)37/h1-4,18-25H,5-17H2/t18-,19+,20-,21+,22-,23+,24-,25+,30?,31?
• InChIKey: CTKAOCZMHNFTRF-IGSWDBDOSA-N
• XLogP: 0.10
• TPSA: 130.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 176592758) is (3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1CCOCCOCC13CC(COCCOCCN4C(=O)[C@@H]5[C@H](C4=O)[C@H]4C=C[C@@H]5O4)(C1)C3)[C@H]1C=C[C@@H]2O1.

What is the InChIKey of (3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

The InChIKey is CTKAOCZMHNFTRF-IGSWDBDOSA-N. The full InChI is InChI=1S/C31H38N2O10/c34-26-22-18-1-2-19(42-18)23(22)27(35)32(26)5-7-38-9-11-40-16-30-13-31(14-30,15-30)17-41-12-10-39-8-6-33-28(36)24-20-3-4-21(43-20)25(24)29(33)37/h1-4,18-25H,5-17H2/t18-,19+,20-,21+,22-,23+,24-,25+,30?,31?.

What are the key properties of (3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?

(3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 598.65 g/mol, XLogP of 0.10, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 176592758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).