(5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one

C48H61NO3Si — CID 10723614

IUPAC(5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
SMILESCCCCCCCCCCC/C=C/[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C48H61NO3Si/c1-4-5-6-7-8-9-10-11-12-13-24-35-45(53(2,3)44-33-25-17-26-34-44)38-47(51)49-43(36-37-46(49)50)39-52-48(40-27-18-14-19-28-40,41-29-20-15-21-30-41)42-31-22-16-23-32-42/h14-35,43,45H,4-13,36-39H2,1-3H3/b35-24+/t43-,45-/m0/s1
InChIKeyIBDHUOBXEQYEAT-HIDPDPHQSA-N
MW728.11 g/mol
LogP11.37
Rot. Bonds21

About (5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one

(5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one (PubChem CID 10723614) has the molecular formula C48H61NO3Si and a molecular weight of 728.11 g/mol. Its IUPAC name is (5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
PubChem CID10723614
Molecular FormulaC48H61NO3Si
Molecular Weight728.11 g/mol
Exact Mass727.44
IUPAC Name(5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
SMILESCCCCCCCCCCC/C=C/[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C48H61NO3Si/c1-4-5-6-7-8-9-10-11-12-13-24-35-45(53(2,3)44-33-25-17-26-34-44)38-47(51)49-43(36-37-46(49)50)39-52-48(40-27-18-14-19-28-40,41-29-20-15-21-30-41)42-31-22-16-23-32-42/h14-35,43,45H,4-13,36-39H2,1-3H3/b35-24+/t43-,45-/m0/s1
InChIKeyIBDHUOBXEQYEAT-HIDPDPHQSA-N
XLogP11.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.11
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(S)-(+)-5-(Trityloxymethyl)-2-pyrrolidinone
CID 2733644
tert-butyl (3R,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11005272
(5S)-1-[(E)-but-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 9979851
tert-butyl (3S,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11016235
tert-butyl (5S)-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11144938
(5S)-1-benzyl-5-(trityloxymethyl)pyrrolidin-2-one
CID 11730024
methyl (E)-4-oxo-4-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]but-2-enoate
CID 10885174
(5S)-1-[(3S)-3-phenylheptanoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 10918621
(5S)-1-[(E)-hept-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 10994288
(5S)-1-[(3S)-3-phenylsulfanylbutanoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 11756948
(4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
CID 53391476
(1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 57325792

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one (CID 10723614) is (5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one is CCCCCCCCCCC/C=C/[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)c1ccccc1.
What is the InChIKey of (5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The InChIKey is IBDHUOBXEQYEAT-HIDPDPHQSA-N. The full InChI is InChI=1S/C48H61NO3Si/c1-4-5-6-7-8-9-10-11-12-13-24-35-45(53(2,3)44-33-25-17-26-34-44)38-47(51)49-43(36-37-46(49)50)39-52-48(40-27-18-14-19-28-40,41-29-20-15-21-30-41)42-31-22-16-23-32-42/h14-35,43,45H,4-13,36-39H2,1-3H3/b35-24+/t43-,45-/m0/s1.
What are the key properties of (5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
(5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one has a molecular weight of 728.11 g/mol, XLogP of 11.37, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(E,3R)-3-[dimethyl(phenyl)silyl]hexadec-4-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 10723614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).