(5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one

C31H57NO4Si2 — CID 11114448

IUPAC(5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]([C@@H]1CCC(=O)N1)[C@@H](CCCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H57NO4Si2/c1-24(22-35-37(8,9)30(2,3)4)29(26-19-20-28(33)32-26)27(36-38(10,11)31(5,6)7)18-15-21-34-23-25-16-13-12-14-17-25/h12-14,16-17,24,26-27,29H,15,18-23H2,1-11H3,(H,32,33)/t24-,26+,27-,29-/m1/s1
InChIKeyLOHKCWJUVDGLFO-SQCBCDKRSA-N
MW563.97 g/mol
LogP7.93
Rot. Bonds14

About (5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one

(5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one (PubChem CID 11114448) has the molecular formula C31H57NO4Si2 and a molecular weight of 563.97 g/mol. Its IUPAC name is (5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one
PubChem CID11114448
Molecular FormulaC31H57NO4Si2
Molecular Weight563.97 g/mol
Exact Mass563.38
IUPAC Name(5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]([C@@H]1CCC(=O)N1)[C@@H](CCCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H57NO4Si2/c1-24(22-35-37(8,9)30(2,3)4)29(26-19-20-28(33)32-26)27(36-38(10,11)31(5,6)7)18-15-21-34-23-25-16-13-12-14-17-25/h12-14,16-17,24,26-27,29H,15,18-23H2,1-11H3,(H,32,33)/t24-,26+,27-,29-/m1/s1
InChIKeyLOHKCWJUVDGLFO-SQCBCDKRSA-N
XLogP7.93
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.97
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal
CID 51041198
(4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal
CID 11081542
(5R,6S)-6-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxypropyl]-5-phenylmethoxypiperidin-2-one
CID 10024507
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987
(2S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-[(2S)-1-phenylmethoxypropan-2-yl]-2,3-dihydropyran-6-one
CID 71560102
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
tert-butyl-[(2S,5R,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-1-[(2S,4S,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]octan-2-yl]oxy-dimethylsilane
CID 11722008
5-[1-hydroxy-4-methyl-3-(phenylmethoxymethyl)pentyl]pyrrolidin-2-one
CID 68610522
(4S,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-phenylmethoxypyrrolidin-2-one
CID 53253787
[(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane
CID 11027712
[(1R,3R,4S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dimethyl-1-(2-phenylmethoxyethyl)pentoxy]-tri(propan-2-yl)silane
CID 101029089

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one (CID 11114448) is (5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one is C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]([C@@H]1CCC(=O)N1)[C@@H](CCCOCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one?
The InChIKey is LOHKCWJUVDGLFO-SQCBCDKRSA-N. The full InChI is InChI=1S/C31H57NO4Si2/c1-24(22-35-37(8,9)30(2,3)4)29(26-19-20-28(33)32-26)27(36-38(10,11)31(5,6)7)18-15-21-34-23-25-16-13-12-14-17-25/h12-14,16-17,24,26-27,29H,15,18-23H2,1-11H3,(H,32,33)/t24-,26+,27-,29-/m1/s1.
What are the key properties of (5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one?
(5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one has a molecular weight of 563.97 g/mol, XLogP of 7.93, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 11114448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).