[3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-2-methylcyclopentyl]cyclopentyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C33H46N2O8 — CID 70950802

IUPAC[3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-2-methylcyclopentyl]cyclopentyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC1CC(COC(=O)CCCCCN2C(=O)C=CC2=O)CC1C1CCC(COC(=O)CCCCCN2C(=O)C=CC2=O)C1
InChIInChI=1S/C33H46N2O8/c1-23-18-25(22-43-33(41)9-5-3-7-17-35-30(38)14-15-31(35)39)20-27(23)26-11-10-24(19-26)21-42-32(40)8-4-2-6-16-34-28(36)12-13-29(34)37/h12-15,23-27H,2-11,16-22H2,1H3
InChIKeyFBXKYOQGWLFYDG-UHFFFAOYSA-N
MW598.74 g/mol
LogP4.12
Rot. Bonds17

About [3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-2-methylcyclopentyl]cyclopentyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

[3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-2-methylcyclopentyl]cyclopentyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 70950802) has the molecular formula C33H46N2O8 and a molecular weight of 598.74 g/mol. Its IUPAC name is [3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-2-methylcyclopentyl]cyclopentyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name[3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-2-methylcyclopentyl]cyclopentyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID70950802
Molecular FormulaC33H46N2O8
Molecular Weight598.74 g/mol
Exact Mass598.33
IUPAC Name[3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-2-methylcyclopentyl]cyclopentyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC1CC(COC(=O)CCCCCN2C(=O)C=CC2=O)CC1C1CCC(COC(=O)CCCCCN2C(=O)C=CC2=O)C1
InChIInChI=1S/C33H46N2O8/c1-23-18-25(22-43-33(41)9-5-3-7-17-35-30(38)14-15-31(35)39)20-27(23)26-11-10-24(19-26)21-42-32(40)8-4-2-6-16-34-28(36)12-13-29(34)37/h12-15,23-27H,2-11,16-22H2,1H3
InChIKeyFBXKYOQGWLFYDG-UHFFFAOYSA-N
XLogP4.12
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.74
LogP ≤ 54.12
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 [3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-2-methylcyclopentyl]cyclopentyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of [3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-2-methylcyclopentyl]cyclopentyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 70950802) is [3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-2-methylcyclopentyl]cyclopentyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for [3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-2-methylcyclopentyl]cyclopentyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for [3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-2-methylcyclopentyl]cyclopentyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CC1CC(COC(=O)CCCCCN2C(=O)C=CC2=O)CC1C1CCC(COC(=O)CCCCCN2C(=O)C=CC2=O)C1.
What is the InChIKey of [3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-2-methylcyclopentyl]cyclopentyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is FBXKYOQGWLFYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O8/c1-23-18-25(22-43-33(41)9-5-3-7-17-35-30(38)14-15-31(35)39)20-27(23)26-11-10-24(19-26)21-42-32(40)8-4-2-6-16-34-28(36)12-13-29(34)37/h12-15,23-27H,2-11,16-22H2,1H3.
What are the key properties of [3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-2-methylcyclopentyl]cyclopentyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
[3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-2-methylcyclopentyl]cyclopentyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 598.74 g/mol, XLogP of 4.12, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-2-methylcyclopentyl]cyclopentyl]methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 70950802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).