(1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol

C23H39NO4Si — CID 54756655

IUPAC(1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
SMILESC=C[C@H](NCc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H39NO4Si/c1-9-18(24-15-17-13-11-10-12-14-17)20-21(28-23(5,6)27-20)19(25)16-26-29(7,8)22(2,3)4/h9-14,18-21,24-25H,1,15-16H2,2-8H3/t18-,19+,20-,21+/m0/s1
InChIKeyOBJYUGBFLOVHDK-JSXRDJHFSA-N
MW421.65 g/mol
LogP4.23
Rot. Bonds9

About (1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol

(1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol (PubChem CID 54756655) has the molecular formula C23H39NO4Si and a molecular weight of 421.65 g/mol. Its IUPAC name is (1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol.

Molecular Properties

Compound Name(1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
PubChem CID54756655
Molecular FormulaC23H39NO4Si
Molecular Weight421.65 g/mol
Exact Mass421.26
IUPAC Name(1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
SMILESC=C[C@H](NCc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H39NO4Si/c1-9-18(24-15-17-13-11-10-12-14-17)20-21(28-23(5,6)27-20)19(25)16-26-29(7,8)22(2,3)4/h9-14,18-21,24-25H,1,15-16H2,2-8H3/t18-,19+,20-,21+/m0/s1
InChIKeyOBJYUGBFLOVHDK-JSXRDJHFSA-N
XLogP4.23
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.65
LogP ≤ 54.23
H-Bond Donors ≤ 52
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

(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(3-hydroxy-1-phenylpropyl)amino]methyl]oxolane-3,4-diol
CID 44585242
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960394
(1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol
CID 11101269
[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 11368742
(4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 11497779
N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
CID 11559649
(1R,2R)-2-(benzylamino)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
CID 14704936
(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
(2S,3S)-3-(benzylamino)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propane-1,2-diol
CID 44156679
[(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol
CID 102213667
(3R,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol
CID 134860227
[(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134864569

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
The IUPAC name of (1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol (CID 54756655) is (1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol.
What is the SMILES notation for (1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
The canonical SMILES for (1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol is C=C[C@H](NCc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
The InChIKey is OBJYUGBFLOVHDK-JSXRDJHFSA-N. The full InChI is InChI=1S/C23H39NO4Si/c1-9-18(24-15-17-13-11-10-12-14-17)20-21(28-23(5,6)27-20)19(25)16-26-29(7,8)22(2,3)4/h9-14,18-21,24-25H,1,15-16H2,2-8H3/t18-,19+,20-,21+/m0/s1.
What are the key properties of (1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
(1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol has a molecular weight of 421.65 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R,5S)-5-[(1S)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol is sourced from PubChem (CID 54756655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).