[(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane

C23H39NO4Si — CID 134836020

IUPAC[(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)OC[C@H]([C@@H]2N(Cc3ccccc3)OCC[C@]2(C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H39NO4Si/c1-21(2,3)29(7,8)28-23(6)14-15-26-24(16-18-12-10-9-11-13-18)20(23)19-17-25-22(4,5)27-19/h9-13,19-20H,14-17H2,1-8H3/t19-,20+,23+/m1/s1
InChIKeyCPQUWMGESSVAGZ-QTEQDKRBSA-N
MW421.65 g/mol
LogP5.12
Rot. Bonds5

About [(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane

[(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 134836020) has the molecular formula C23H39NO4Si and a molecular weight of 421.65 g/mol. Its IUPAC name is [(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID134836020
Molecular FormulaC23H39NO4Si
Molecular Weight421.65 g/mol
Exact Mass421.26
IUPAC Name[(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)OC[C@H]([C@@H]2N(Cc3ccccc3)OCC[C@]2(C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H39NO4Si/c1-21(2,3)29(7,8)28-23(6)14-15-26-24(16-18-12-10-9-11-13-18)20(23)19-17-25-22(4,5)27-19/h9-13,19-20H,14-17H2,1-8H3/t19-,20+,23+/m1/s1
InChIKeyCPQUWMGESSVAGZ-QTEQDKRBSA-N
XLogP5.12
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.65
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(1R)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 44556522
(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834
(1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane
CID 102033887
(1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 102165175
[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]-trimethylsilane
CID 11419876
methyl (3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11464394
(4aS,7S,7aS)-1-benzyl-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 11471084
methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14065531
(1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol
CID 15663035
(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-1,2-oxazolidine
CID 16220740

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane (CID 134836020) is [(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane is CC1(C)OC[C@H]([C@@H]2N(Cc3ccccc3)OCC[C@]2(C)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is CPQUWMGESSVAGZ-QTEQDKRBSA-N. The full InChI is InChI=1S/C23H39NO4Si/c1-21(2,3)29(7,8)28-23(6)14-15-26-24(16-18-12-10-9-11-13-18)20(23)19-17-25-22(4,5)27-19/h9-13,19-20H,14-17H2,1-8H3/t19-,20+,23+/m1/s1.
What are the key properties of [(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane?
[(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 421.65 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134836020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).