[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C32H44N2O8 — CID 70924313

IUPAC[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCC1C(COC(=O)CCCCCN2C(=O)C=CC2=O)CC2CC(COC(=O)CCCCCN3C(=O)C=CC3=O)CC21
InChIInChI=1S/C32H44N2O8/c1-2-25-24(21-42-32(40)10-6-4-8-16-34-29(37)13-14-30(34)38)19-23-17-22(18-26(23)25)20-41-31(39)9-5-3-7-15-33-27(35)11-12-28(33)36/h11-14,22-26H,2-10,15-21H2,1H3
InChIKeyBGJQJYVSPCDMBF-UHFFFAOYSA-N
MW584.71 g/mol
LogP3.73
Rot. Bonds17

About [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 70924313) has the molecular formula C32H44N2O8 and a molecular weight of 584.71 g/mol. Its IUPAC name is [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID70924313
Molecular FormulaC32H44N2O8
Molecular Weight584.71 g/mol
Exact Mass584.31
IUPAC Name[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCC1C(COC(=O)CCCCCN2C(=O)C=CC2=O)CC2CC(COC(=O)CCCCCN3C(=O)C=CC3=O)CC21
InChIInChI=1S/C32H44N2O8/c1-2-25-24(21-42-32(40)10-6-4-8-16-34-29(37)13-14-30(34)38)19-23-17-22(18-26(23)25)20-41-31(39)9-5-3-7-15-33-27(35)11-12-28(33)36/h11-14,22-26H,2-10,15-21H2,1H3
InChIKeyBGJQJYVSPCDMBF-UHFFFAOYSA-N
XLogP3.73
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.71
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 70924313) is [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CCC1C(COC(=O)CCCCCN2C(=O)C=CC2=O)CC2CC(COC(=O)CCCCCN3C(=O)C=CC3=O)CC21.
What is the InChIKey of [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is BGJQJYVSPCDMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O8/c1-2-25-24(21-42-32(40)10-6-4-8-16-34-29(37)13-14-30(34)38)19-23-17-22(18-26(23)25)20-41-31(39)9-5-3-7-15-33-27(35)11-12-28(33)36/h11-14,22-26H,2-10,15-21H2,1H3.
What are the key properties of [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 584.71 g/mol, XLogP of 3.73, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 70924313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).