7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate

C26H48NO9P — CID 134604808

IUPAC7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate
SMILESCC(C)(C)C(C)(CC(C)(C)C(C)(C)C(C)(C)C(=O)OCCOP(=O)(O)O)C(=O)OCCN1CCCC1=O
InChIInChI=1S/C26H48NO9P/c1-22(2,3)26(10,21(30)34-15-14-27-13-11-12-19(27)28)18-23(4,5)25(8,9)24(6,7)20(29)35-16-17-36-37(31,32)33/h11-18H2,1-10H3,(H2,31,32,33)
InChIKeyQAJFQAIQTJXHLH-UHFFFAOYSA-N
MW549.64 g/mol
LogP4.33
Rot. Bonds13

About 7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate

7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate (PubChem CID 134604808) has the molecular formula C26H48NO9P and a molecular weight of 549.64 g/mol. Its IUPAC name is 7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate.

Molecular Properties

Compound Name7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate
PubChem CID134604808
Molecular FormulaC26H48NO9P
Molecular Weight549.64 g/mol
Exact Mass549.31
IUPAC Name7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate
SMILESCC(C)(C)C(C)(CC(C)(C)C(C)(C)C(C)(C)C(=O)OCCOP(=O)(O)O)C(=O)OCCN1CCCC1=O
InChIInChI=1S/C26H48NO9P/c1-22(2,3)26(10,21(30)34-15-14-27-13-11-12-19(27)28)18-23(4,5)25(8,9)24(6,7)20(29)35-16-17-36-37(31,32)33/h11-18H2,1-10H3,(H2,31,32,33)
InChIKeyQAJFQAIQTJXHLH-UHFFFAOYSA-N
XLogP4.33
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate?
The IUPAC name of 7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate (CID 134604808) is 7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate.
What is the SMILES notation for 7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate?
The canonical SMILES for 7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate is CC(C)(C)C(C)(CC(C)(C)C(C)(C)C(C)(C)C(=O)OCCOP(=O)(O)O)C(=O)OCCN1CCCC1=O.
What is the InChIKey of 7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate?
The InChIKey is QAJFQAIQTJXHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48NO9P/c1-22(2,3)26(10,21(30)34-15-14-27-13-11-12-19(27)28)18-23(4,5)25(8,9)24(6,7)20(29)35-16-17-36-37(31,32)33/h11-18H2,1-10H3,(H2,31,32,33).
What are the key properties of 7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate?
7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate has a molecular weight of 549.64 g/mol, XLogP of 4.33, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1-O-(2-phosphonooxyethyl) 6-tert-butyl-2,2,3,3,4,4,6-heptamethylheptanedioate is sourced from PubChem (CID 134604808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).