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

C27H45NO4Si — CID 71612944

IUPAC(1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
SMILESC=CC[C@@H]([C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CO[Si](C)(C)C(C)(C)C)N(CC=C)Cc1ccccc1
InChIInChI=1S/C27H45NO4Si/c1-10-15-22(28(18-11-2)19-21-16-13-12-14-17-21)24-25(32-27(6,7)31-24)23(29)20-30-33(8,9)26(3,4)5/h10-14,16-17,22-25,29H,1-2,15,18-20H2,3-9H3/t22-,23+,24-,25+/m0/s1
InChIKeyYMWLICDUZRCYDE-FQUZAXHOSA-N
MW475.75 g/mol
LogP5.52
Rot. Bonds12

About (1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]but-3-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]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol (PubChem CID 71612944) has the molecular formula C27H45NO4Si and a molecular weight of 475.75 g/mol. Its IUPAC name is (1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]but-3-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]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
PubChem CID71612944
Molecular FormulaC27H45NO4Si
Molecular Weight475.75 g/mol
Exact Mass475.31
IUPAC Name(1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
SMILESC=CC[C@@H]([C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CO[Si](C)(C)C(C)(C)C)N(CC=C)Cc1ccccc1
InChIInChI=1S/C27H45NO4Si/c1-10-15-22(28(18-11-2)19-21-16-13-12-14-17-21)24-25(32-27(6,7)31-24)23(29)20-30-33(8,9)26(3,4)5/h10-14,16-17,22-25,29H,1-2,15,18-20H2,3-9H3/t22-,23+,24-,25+/m0/s1
InChIKeyYMWLICDUZRCYDE-FQUZAXHOSA-N
XLogP5.52
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.75
LogP ≤ 55.52
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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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]but-3-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]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol (CID 71612944) is (1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]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-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]but-3-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]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol is C=CC[C@@H]([C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CO[Si](C)(C)C(C)(C)C)N(CC=C)Cc1ccccc1.
What is the InChIKey of (1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
The InChIKey is YMWLICDUZRCYDE-FQUZAXHOSA-N. The full InChI is InChI=1S/C27H45NO4Si/c1-10-15-22(28(18-11-2)19-21-16-13-12-14-17-21)24-25(32-27(6,7)31-24)23(29)20-30-33(8,9)26(3,4)5/h10-14,16-17,22-25,29H,1-2,15,18-20H2,3-9H3/t22-,23+,24-,25+/m0/s1.
What are the key properties of (1R)-1-[(4R,5S)-5-[(1S)-1-[benzyl(prop-2-enyl)amino]but-3-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]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol has a molecular weight of 475.75 g/mol, XLogP of 5.52, 12 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]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol is sourced from PubChem (CID 71612944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).