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

C24H41NO4Si — CID 135029149

IUPAC(1R)-1-[(4S,5R)-5-[(1R)-1-(benzylamino)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
SMILESC=CC[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/C24H41NO4Si/c1-9-13-19(25-16-18-14-11-10-12-15-18)21-22(29-24(5,6)28-21)20(26)17-27-30(7,8)23(2,3)4/h9-12,14-15,19-22,25-26H,1,13,16-17H2,2-8H3/t19-,20-,21-,22+/m1/s1
InChIKeyNBSFWYNPBUQIQT-YSFYHYPLSA-N
MW435.68 g/mol
LogP4.62
Rot. Bonds10

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

(1R)-1-[(4S,5R)-5-[(1R)-1-(benzylamino)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol (PubChem CID 135029149) has the molecular formula C24H41NO4Si and a molecular weight of 435.68 g/mol. Its IUPAC name is (1R)-1-[(4S,5R)-5-[(1R)-1-(benzylamino)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol.

Molecular Properties

Compound Name(1R)-1-[(4S,5R)-5-[(1R)-1-(benzylamino)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
PubChem CID135029149
Molecular FormulaC24H41NO4Si
Molecular Weight435.68 g/mol
Exact Mass435.28
IUPAC Name(1R)-1-[(4S,5R)-5-[(1R)-1-(benzylamino)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
SMILESC=CC[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/C24H41NO4Si/c1-9-13-19(25-16-18-14-11-10-12-15-18)21-22(29-24(5,6)28-21)20(26)17-27-30(7,8)23(2,3)4/h9-12,14-15,19-22,25-26H,1,13,16-17H2,2-8H3/t19-,20-,21-,22+/m1/s1
InChIKeyNBSFWYNPBUQIQT-YSFYHYPLSA-N
XLogP4.62
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.68
LogP ≤ 54.62
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
(1S,2S,3R,4R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-5-en-1-ol
CID 11111933
[(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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S,5R)-5-[(1R)-1-(benzylamino)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
The IUPAC name of (1R)-1-[(4S,5R)-5-[(1R)-1-(benzylamino)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol (CID 135029149) is (1R)-1-[(4S,5R)-5-[(1R)-1-(benzylamino)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol.
What is the SMILES notation for (1R)-1-[(4S,5R)-5-[(1R)-1-(benzylamino)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
The canonical SMILES for (1R)-1-[(4S,5R)-5-[(1R)-1-(benzylamino)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol is C=CC[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-[(4S,5R)-5-[(1R)-1-(benzylamino)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
The InChIKey is NBSFWYNPBUQIQT-YSFYHYPLSA-N. The full InChI is InChI=1S/C24H41NO4Si/c1-9-13-19(25-16-18-14-11-10-12-15-18)21-22(29-24(5,6)28-21)20(26)17-27-30(7,8)23(2,3)4/h9-12,14-15,19-22,25-26H,1,13,16-17H2,2-8H3/t19-,20-,21-,22+/m1/s1.
What are the key properties of (1R)-1-[(4S,5R)-5-[(1R)-1-(benzylamino)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
(1R)-1-[(4S,5R)-5-[(1R)-1-(benzylamino)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol has a molecular weight of 435.68 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S,5R)-5-[(1R)-1-(benzylamino)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol is sourced from PubChem (CID 135029149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).