[(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol

C23H39NO4Si — CID 44556523

IUPAC[(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol
SMILESCCOC1=CC(C)(C)O[C@H](CO)[C@H]1N(Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H39NO4Si/c1-9-26-19-15-23(5,6)27-20(17-25)21(19)24(16-18-13-11-10-12-14-18)28-29(7,8)22(2,3)4/h10-15,20-21,25H,9,16-17H2,1-8H3/t20-,21+/m1/s1
InChIKeyVNHPFVYOJFMEHR-RTWAWAEBSA-N
MW421.65 g/mol
LogP4.88
Rot. Bonds8

About [(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol

[(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol (PubChem CID 44556523) has the molecular formula C23H39NO4Si and a molecular weight of 421.65 g/mol. Its IUPAC name is [(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol
PubChem CID44556523
Molecular FormulaC23H39NO4Si
Molecular Weight421.65 g/mol
Exact Mass421.26
IUPAC Name[(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol
SMILESCCOC1=CC(C)(C)O[C@H](CO)[C@H]1N(Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H39NO4Si/c1-9-26-19-15-23(5,6)27-20(17-25)21(19)24(16-18-13-11-10-12-14-18)28-29(7,8)22(2,3)4/h10-15,20-21,25H,9,16-17H2,1-8H3/t20-,21+/m1/s1
InChIKeyVNHPFVYOJFMEHR-RTWAWAEBSA-N
XLogP4.88
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.65
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
CID 10434085
(1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol
CID 25191432
2-[[2-Benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane
CID 72752641
1-[2-Benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol
CID 74404154
2-[[(3S)-2-benzyl-3-[(4S)-2-ethenyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane
CID 101907353
[(2S,3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol
CID 102165176
2-benzyl-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,6-dihydrooxazin-4-ol
CID 134833764
(1S)-1-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol
CID 134857665
(1S)-1-[(3S)-2-benzyl-4-hydroxy-3,6-dihydrooxazin-3-yl]ethane-1,2-diol
CID 134857968
(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
CID 134931899

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol?
The IUPAC name of [(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol (CID 44556523) is [(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol.
What is the SMILES notation for [(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol?
The canonical SMILES for [(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol is CCOC1=CC(C)(C)O[C@H](CO)[C@H]1N(Cc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol?
The InChIKey is VNHPFVYOJFMEHR-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H39NO4Si/c1-9-26-19-15-23(5,6)27-20(17-25)21(19)24(16-18-13-11-10-12-14-18)28-29(7,8)22(2,3)4/h10-15,20-21,25H,9,16-17H2,1-8H3/t20-,21+/m1/s1.
What are the key properties of [(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol?
[(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol has a molecular weight of 421.65 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol is sourced from PubChem (CID 44556523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).