1-[1-hydroxy-4-[(2S,4S)-3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxybutoxy]pyrrolidine-2,5-dione

C42H79NO22 — CID 163463406

IUPAC1-[1-hydroxy-4-[(2S,4S)-3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxybutoxy]pyrrolidine-2,5-dione
SMILESCOCCOCCOCCOCC1O[C@H](OCCCC(O)ON2C(=O)CCC2=O)C(OCCOCCOCCOC)[C@@H](OCCOCCOCCOC)C1OCCOCCOCCOC
InChIInChI=1S/C42H79NO22/c1-47-10-14-51-18-22-55-26-27-59-34-35-39(60-31-28-56-23-19-52-15-11-48-2)40(61-32-29-57-24-20-53-16-12-49-3)41(62-33-30-58-25-21-54-17-13-50-4)42(64-35)63-9-5-6-38(46)65-43-36(44)7-8-37(43)45/h35,38-42,46H,5-34H2,1-4H3/t35?,38?,39?,40-,41?,42-/m0/s1
InChIKeyBQNMAYJIXSIKPB-NMCQCJLISA-N
MW950.08 g/mol
LogP-0.20
Rot. Bonds48

About 1-[1-hydroxy-4-[(2S,4S)-3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxybutoxy]pyrrolidine-2,5-dione

1-[1-hydroxy-4-[(2S,4S)-3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxybutoxy]pyrrolidine-2,5-dione (PubChem CID 163463406) has the molecular formula C42H79NO22 and a molecular weight of 950.08 g/mol. Its IUPAC name is 1-[1-hydroxy-4-[(2S,4S)-3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxybutoxy]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[1-hydroxy-4-[(2S,4S)-3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxybutoxy]pyrrolidine-2,5-dione
PubChem CID163463406
Molecular FormulaC42H79NO22
Molecular Weight950.08 g/mol
Exact Mass949.51
IUPAC Name1-[1-hydroxy-4-[(2S,4S)-3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxybutoxy]pyrrolidine-2,5-dione
SMILESCOCCOCCOCCOCC1O[C@H](OCCCC(O)ON2C(=O)CCC2=O)C(OCCOCCOCCOC)[C@@H](OCCOCCOCCOC)C1OCCOCCOCCOC
InChIInChI=1S/C42H79NO22/c1-47-10-14-51-18-22-55-26-27-59-34-35-39(60-31-28-56-23-19-52-15-11-48-2)40(61-32-29-57-24-20-53-16-12-49-3)41(62-33-30-58-25-21-54-17-13-50-4)42(64-35)63-9-5-6-38(46)65-43-36(44)7-8-37(43)45/h35,38-42,46H,5-34H2,1-4H3/t35?,38?,39?,40-,41?,42-/m0/s1
InChIKeyBQNMAYJIXSIKPB-NMCQCJLISA-N
XLogP-0.20
TPSA232.98 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.08
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-4-[(2S,4S)-3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxybutoxy]pyrrolidine-2,5-dione?
The IUPAC name of 1-[1-hydroxy-4-[(2S,4S)-3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxybutoxy]pyrrolidine-2,5-dione (CID 163463406) is 1-[1-hydroxy-4-[(2S,4S)-3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxybutoxy]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[1-hydroxy-4-[(2S,4S)-3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxybutoxy]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[1-hydroxy-4-[(2S,4S)-3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxybutoxy]pyrrolidine-2,5-dione is COCCOCCOCCOCC1O[C@H](OCCCC(O)ON2C(=O)CCC2=O)C(OCCOCCOCCOC)[C@@H](OCCOCCOCCOC)C1OCCOCCOCCOC.
What is the InChIKey of 1-[1-hydroxy-4-[(2S,4S)-3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxybutoxy]pyrrolidine-2,5-dione?
The InChIKey is BQNMAYJIXSIKPB-NMCQCJLISA-N. The full InChI is InChI=1S/C42H79NO22/c1-47-10-14-51-18-22-55-26-27-59-34-35-39(60-31-28-56-23-19-52-15-11-48-2)40(61-32-29-57-24-20-53-16-12-49-3)41(62-33-30-58-25-21-54-17-13-50-4)42(64-35)63-9-5-6-38(46)65-43-36(44)7-8-37(43)45/h35,38-42,46H,5-34H2,1-4H3/t35?,38?,39?,40-,41?,42-/m0/s1.
What are the key properties of 1-[1-hydroxy-4-[(2S,4S)-3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxybutoxy]pyrrolidine-2,5-dione?
1-[1-hydroxy-4-[(2S,4S)-3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxybutoxy]pyrrolidine-2,5-dione has a molecular weight of 950.08 g/mol, XLogP of -0.20, 48 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-4-[(2S,4S)-3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]oxan-2-yl]oxybutoxy]pyrrolidine-2,5-dione is sourced from PubChem (CID 163463406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).