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

C26H43NO4Si — CID 71613602

IUPAC(1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
SMILESC=CCN(Cc1ccccc1)[C@@H](C=C)[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H43NO4Si/c1-10-17-27(18-20-15-13-12-14-16-20)21(11-2)23-24(31-26(6,7)30-23)22(28)19-29-32(8,9)25(3,4)5/h10-16,21-24,28H,1-2,17-19H2,3-9H3/t21-,22+,23-,24+/m0/s1
InChIKeyKZFGYSKZCMZVRS-UARRHKHWSA-N
MW461.72 g/mol
LogP5.13
Rot. Bonds11

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

(1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol (PubChem CID 71613602) has the molecular formula C26H43NO4Si and a molecular weight of 461.72 g/mol. Its IUPAC name is (1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]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-[benzyl(prop-2-enyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
PubChem CID71613602
Molecular FormulaC26H43NO4Si
Molecular Weight461.72 g/mol
Exact Mass461.30
IUPAC Name(1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
SMILESC=CCN(Cc1ccccc1)[C@@H](C=C)[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H43NO4Si/c1-10-17-27(18-20-15-13-12-14-16-20)21(11-2)23-24(31-26(6,7)30-23)22(28)19-29-32(8,9)25(3,4)5/h10-16,21-24,28H,1-2,17-19H2,3-9H3/t21-,22+,23-,24+/m0/s1
InChIKeyKZFGYSKZCMZVRS-UARRHKHWSA-N
XLogP5.13
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.72
LogP ≤ 55.13
H-Bond Donors ≤ 51
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,3R,4S)-1-benzyl-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine-3,4-diol
CID 44238158
(2S,4R)-1-benzyl-2-hydroxymethyl-4-(t-butyldimethylsilyloxy)pyrrolidine
CID 11099295
(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
(3S)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499638
1-Benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499692
(3R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499693
(1S)-1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 11392222
(3S,5S)-1-benzyl-3-(tert-butyldimethylsilyloxy)-5-hydroxymethylpyrrolidine
CID 119081430
[(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]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-[benzyl(prop-2-enyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol (CID 71613602) is (1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]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-[benzyl(prop-2-enyl)amino]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-[benzyl(prop-2-enyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol is C=CCN(Cc1ccccc1)[C@@H](C=C)[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-[benzyl(prop-2-enyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
The InChIKey is KZFGYSKZCMZVRS-UARRHKHWSA-N. The full InChI is InChI=1S/C26H43NO4Si/c1-10-17-27(18-20-15-13-12-14-16-20)21(11-2)23-24(31-26(6,7)30-23)22(28)19-29-32(8,9)25(3,4)5/h10-16,21-24,28H,1-2,17-19H2,3-9H3/t21-,22+,23-,24+/m0/s1.
What are the key properties of (1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
(1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol has a molecular weight of 461.72 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol is sourced from PubChem (CID 71613602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).