(1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol

C18H29NO4Si — CID 25191432

IUPAC(1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol
SMILESC[Si](C)(C)CCOC1=CCON(Cc2ccccc2)[C@H]1[C@H](O)CO
InChIInChI=1S/C18H29NO4Si/c1-24(2,3)12-11-22-17-9-10-23-19(18(17)16(21)14-20)13-15-7-5-4-6-8-15/h4-9,16,18,20-21H,10-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyXSFACJLKLSBPLG-AEFFLSMTSA-N
MW351.52 g/mol
LogP2.39
Rot. Bonds8

About (1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol

(1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol (PubChem CID 25191432) has the molecular formula C18H29NO4Si and a molecular weight of 351.52 g/mol. Its IUPAC name is (1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol
PubChem CID25191432
Molecular FormulaC18H29NO4Si
Molecular Weight351.52 g/mol
Exact Mass351.19
IUPAC Name(1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol
SMILESC[Si](C)(C)CCOC1=CCON(Cc2ccccc2)[C@H]1[C@H](O)CO
InChIInChI=1S/C18H29NO4Si/c1-24(2,3)12-11-22-17-9-10-23-19(18(17)16(21)14-20)13-15-7-5-4-6-8-15/h4-9,16,18,20-21H,10-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyXSFACJLKLSBPLG-AEFFLSMTSA-N
XLogP2.39
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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
(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
(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
CID 10434085
2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 16037347
[(2S,3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-4-ethoxy-6,6-dimethyl-2,3-dihydropyran-2-yl]methanol
CID 44556523
2-[[2-Benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane
CID 72752641
2-Benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxy-3,6-dihydrooxazine
CID 73223083
1-[2-Benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol
CID 74404154
(3S)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 101191515

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol (CID 25191432) is (1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol is C[Si](C)(C)CCOC1=CCON(Cc2ccccc2)[C@H]1[C@H](O)CO.
What is the InChIKey of (1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol?
The InChIKey is XSFACJLKLSBPLG-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H29NO4Si/c1-24(2,3)12-11-22-17-9-10-23-19(18(17)16(21)14-20)13-15-7-5-4-6-8-15/h4-9,16,18,20-21H,10-14H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of (1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol?
(1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol has a molecular weight of 351.52 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S)-2-benzyl-4-(2-trimethylsilylethoxy)-3,6-dihydrooxazin-3-yl]ethane-1,2-diol is sourced from PubChem (CID 25191432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).