(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one

C30H34O5Si — CID 23726556

IUPAC(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one
SMILESCC(=O)C[C@H](OCc1ccccc1)[C@@H]1OC(=O)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H34O5Si/c1-22(31)20-26(33-21-23-14-8-5-9-15-23)27-28(29(32)34-27)35-36(30(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28H,20-21H2,1-4H3/t26-,27-,28-/m0/s1
InChIKeyOVHOALUYXMUKLD-KCHLEUMXSA-N
MW502.68 g/mol
LogP4.42
Rot. Bonds10

About (3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one

(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one (PubChem CID 23726556) has the molecular formula C30H34O5Si and a molecular weight of 502.68 g/mol. Its IUPAC name is (3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one
PubChem CID23726556
Molecular FormulaC30H34O5Si
Molecular Weight502.68 g/mol
Exact Mass502.22
IUPAC Name(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one
SMILESCC(=O)C[C@H](OCc1ccccc1)[C@@H]1OC(=O)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H34O5Si/c1-22(31)20-26(33-21-23-14-8-5-9-15-23)27-28(29(32)34-27)35-36(30(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28H,20-21H2,1-4H3/t26-,27-,28-/m0/s1
InChIKeyOVHOALUYXMUKLD-KCHLEUMXSA-N
XLogP4.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one
CID 101455375
(3R,4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,4-bis(phenylmethoxy)oxan-2-one
CID 140966529
4-hydroxy-4-phenylmethoxybutan-2-one
CID 130149628
(2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one
CID 102309188
dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate
CID 10509327
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
(3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-phenylmethoxyoxolan-2-one
CID 139605652
methyl (2R)-2-[(4S,5R)-5-[(1S)-1-acetamido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetate
CID 134973333
methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-phenylmethoxypentanoate
CID 11649711
[(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 100914933
(2S,3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3-phenylmethoxy-2,3-dihydropyran-6-one
CID 102034930
5,5,5-trichloro-4-phenylmethoxypentan-2-one
CID 23726238

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one?
The IUPAC name of (3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one (CID 23726556) is (3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one?
The canonical SMILES for (3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one is CC(=O)C[C@H](OCc1ccccc1)[C@@H]1OC(=O)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one?
The InChIKey is OVHOALUYXMUKLD-KCHLEUMXSA-N. The full InChI is InChI=1S/C30H34O5Si/c1-22(31)20-26(33-21-23-14-8-5-9-15-23)27-28(29(32)34-27)35-36(30(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28H,20-21H2,1-4H3/t26-,27-,28-/m0/s1.
What are the key properties of (3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one?
(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one has a molecular weight of 502.68 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one is sourced from PubChem (CID 23726556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).