1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate

C37H60N2O12 — CID 123998907

IUPAC1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate
SMILESC=C1CCC(=O)N1OC(=O)C(C)(C)CC(C)(C)C(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(=O)ON1C(=O)CCC1O
InChIInChI=1S/C37H60N2O12/c1-24-14-15-25(40)38(24)50-30(45)34(6,7)22-32(2,3)28(43)47-20-18-36(10,11)48-21-19-37(12,13)49-29(44)33(4,5)23-35(8,9)31(46)51-39-26(41)16-17-27(39)42/h26,41H,1,14-23H2,2-13H3
InChIKeyJUAZXNRCBPVKAN-UHFFFAOYSA-N
MW724.89 g/mol
LogP5.31
Rot. Bonds18

About 1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate

1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate (PubChem CID 123998907) has the molecular formula C37H60N2O12 and a molecular weight of 724.89 g/mol. Its IUPAC name is 1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate.

Molecular Properties

Compound Name1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate
PubChem CID123998907
Molecular FormulaC37H60N2O12
Molecular Weight724.89 g/mol
Exact Mass724.41
IUPAC Name1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate
SMILESC=C1CCC(=O)N1OC(=O)C(C)(C)CC(C)(C)C(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(=O)ON1C(=O)CCC1O
InChIInChI=1S/C37H60N2O12/c1-24-14-15-25(40)38(24)50-30(45)34(6,7)22-32(2,3)28(43)47-20-18-36(10,11)48-21-19-37(12,13)49-29(44)33(4,5)23-35(8,9)31(46)51-39-26(41)16-17-27(39)42/h26,41H,1,14-23H2,2-13H3
InChIKeyJUAZXNRCBPVKAN-UHFFFAOYSA-N
XLogP5.31
TPSA175.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.89
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate?
The IUPAC name of 1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate (CID 123998907) is 1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate.
What is the SMILES notation for 1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate?
The canonical SMILES for 1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate is C=C1CCC(=O)N1OC(=O)C(C)(C)CC(C)(C)C(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)C(C)(C)CC(C)(C)C(=O)ON1C(=O)CCC1O.
What is the InChIKey of 1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate?
The InChIKey is JUAZXNRCBPVKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N2O12/c1-24-14-15-25(40)38(24)50-30(45)34(6,7)22-32(2,3)28(43)47-20-18-36(10,11)48-21-19-37(12,13)49-29(44)33(4,5)23-35(8,9)31(46)51-39-26(41)16-17-27(39)42/h26,41H,1,14-23H2,2-13H3.
What are the key properties of 1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate?
1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate has a molecular weight of 724.89 g/mol, XLogP of 5.31, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[3-[5-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-2,2,4,4-tetramethyl-5-oxopentanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 5-O-(2-methylidene-5-oxopyrrolidin-1-yl) 2,2,4,4-tetramethylpentanedioate is sourced from PubChem (CID 123998907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).