3-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C32H44N2O8 — CID 70805555

IUPAC3-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC1C2CC(COC(=O)CCCCCN3C(=O)C=CC3=O)C(C2)C1CCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C32H44N2O8/c1-22-23-19-24(21-42-32(40)11-5-3-7-17-34-29(37)14-15-30(34)38)26(20-23)25(22)9-8-18-41-31(39)10-4-2-6-16-33-27(35)12-13-28(33)36/h12-15,22-26H,2-11,16-21H2,1H3
InChIKeyUNERMUVBCMUQSN-UHFFFAOYSA-N
MW584.71 g/mol
LogP3.73
Rot. Bonds18

About 3-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

3-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 70805555) has the molecular formula C32H44N2O8 and a molecular weight of 584.71 g/mol. Its IUPAC name is 3-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name3-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID70805555
Molecular FormulaC32H44N2O8
Molecular Weight584.71 g/mol
Exact Mass584.31
IUPAC Name3-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC1C2CC(COC(=O)CCCCCN3C(=O)C=CC3=O)C(C2)C1CCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C32H44N2O8/c1-22-23-19-24(21-42-32(40)11-5-3-7-17-34-29(37)14-15-30(34)38)26(20-23)25(22)9-8-18-41-31(39)10-4-2-6-16-33-27(35)12-13-28(33)36/h12-15,22-26H,2-11,16-21H2,1H3
InChIKeyUNERMUVBCMUQSN-UHFFFAOYSA-N
XLogP3.73
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
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 3-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 3-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 70805555) is 3-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 3-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 3-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CC1C2CC(COC(=O)CCCCCN3C(=O)C=CC3=O)C(C2)C1CCCOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is UNERMUVBCMUQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O8/c1-22-23-19-24(21-42-32(40)11-5-3-7-17-34-29(37)14-15-30(34)38)26(20-23)25(22)9-8-18-41-31(39)10-4-2-6-16-33-27(35)12-13-28(33)36/h12-15,22-26H,2-11,16-21H2,1H3.
What are the key properties of 3-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
3-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 584.71 g/mol, XLogP of 3.73, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 70805555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).