2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane

C23H35NO4Si — CID 135026523

IUPAC2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane
SMILESC=CCCC1OC[C@H]([C@H]2C(OCC[Si](C)(C)C)=CCON2Cc2ccccc2)O1
InChIInChI=1S/C23H35NO4Si/c1-5-6-12-22-26-18-21(28-22)23-20(25-15-16-29(2,3)4)13-14-27-24(23)17-19-10-8-7-9-11-19/h5,7-11,13,21-23H,1,6,12,14-18H2,2-4H3/t21-,22?,23-/m1/s1
InChIKeyQPGYEEYCXUQHFE-OJVMETQDSA-N
MW417.62 g/mol
LogP4.75
Rot. Bonds10

About 2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane

2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane (PubChem CID 135026523) has the molecular formula C23H35NO4Si and a molecular weight of 417.62 g/mol. Its IUPAC name is 2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane
PubChem CID135026523
Molecular FormulaC23H35NO4Si
Molecular Weight417.62 g/mol
Exact Mass417.23
IUPAC Name2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane
SMILESC=CCCC1OC[C@H]([C@H]2C(OCC[Si](C)(C)C)=CCON2Cc2ccccc2)O1
InChIInChI=1S/C23H35NO4Si/c1-5-6-12-22-26-18-21(28-22)23-20(25-15-16-29(2,3)4)13-14-27-24(23)17-19-10-8-7-9-11-19/h5,7-11,13,21-23H,1,6,12,14-18H2,2-4H3/t21-,22?,23-/m1/s1
InChIKeyQPGYEEYCXUQHFE-OJVMETQDSA-N
XLogP4.75
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 10859717
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11012190
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166714
(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
(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 100980610
(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)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate
CID 135011066
N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 10733249
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-ynyl]hydroxylamine
CID 10980531
[(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
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11418299
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-ynyl]hydroxylamine
CID 11809767

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane (CID 135026523) is 2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane is C=CCCC1OC[C@H]([C@H]2C(OCC[Si](C)(C)C)=CCON2Cc2ccccc2)O1.
What is the InChIKey of 2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane?
The InChIKey is QPGYEEYCXUQHFE-OJVMETQDSA-N. The full InChI is InChI=1S/C23H35NO4Si/c1-5-6-12-22-26-18-21(28-22)23-20(25-15-16-29(2,3)4)13-14-27-24(23)17-19-10-8-7-9-11-19/h5,7-11,13,21-23H,1,6,12,14-18H2,2-4H3/t21-,22?,23-/m1/s1.
What are the key properties of 2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane?
2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane has a molecular weight of 417.62 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane is sourced from PubChem (CID 135026523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).