tert-butyl N-benzyl-N-[(E,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-1-phenylhex-1-en-3-yl]carbamate

C31H45NO4Si — CID 134774958

IUPACtert-butyl N-benzyl-N-[(E,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-1-phenylhex-1-en-3-yl]carbamate
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=O)[C@@H](/C=C/c1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H45NO4Si/c1-24(36-37(8,9)31(5,6)7)27(23-33)28(21-20-25-16-12-10-13-17-25)32(29(34)35-30(2,3)4)22-26-18-14-11-15-19-26/h10-21,23-24,27-28H,22H2,1-9H3/b21-20+/t24-,27-,28+/m0/s1
InChIKeyVZNZSBRDDIDWSF-WFZVLGQDSA-N
MW523.79 g/mol
LogP7.73
Rot. Bonds10

About tert-butyl N-benzyl-N-[(E,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-1-phenylhex-1-en-3-yl]carbamate

tert-butyl N-benzyl-N-[(E,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-1-phenylhex-1-en-3-yl]carbamate (PubChem CID 134774958) has the molecular formula C31H45NO4Si and a molecular weight of 523.79 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(E,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-1-phenylhex-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(E,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-1-phenylhex-1-en-3-yl]carbamate
PubChem CID134774958
Molecular FormulaC31H45NO4Si
Molecular Weight523.79 g/mol
Exact Mass523.31
IUPAC Nametert-butyl N-benzyl-N-[(E,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-1-phenylhex-1-en-3-yl]carbamate
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=O)[C@@H](/C=C/c1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H45NO4Si/c1-24(36-37(8,9)31(5,6)7)27(23-33)28(21-20-25-16-12-10-13-17-25)32(29(34)35-30(2,3)4)22-26-18-14-11-15-19-26/h10-21,23-24,27-28H,22H2,1-9H3/b21-20+/t24-,27-,28+/m0/s1
InChIKeyVZNZSBRDDIDWSF-WFZVLGQDSA-N
XLogP7.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.79
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(E,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-1-phenylhex-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(E,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-1-phenylhex-1-en-3-yl]carbamate (CID 134774958) is tert-butyl N-benzyl-N-[(E,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-1-phenylhex-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(E,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-1-phenylhex-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(E,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-1-phenylhex-1-en-3-yl]carbamate is C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=O)[C@@H](/C=C/c1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-[(E,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-1-phenylhex-1-en-3-yl]carbamate?
The InChIKey is VZNZSBRDDIDWSF-WFZVLGQDSA-N. The full InChI is InChI=1S/C31H45NO4Si/c1-24(36-37(8,9)31(5,6)7)27(23-33)28(21-20-25-16-12-10-13-17-25)32(29(34)35-30(2,3)4)22-26-18-14-11-15-19-26/h10-21,23-24,27-28H,22H2,1-9H3/b21-20+/t24-,27-,28+/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(E,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-1-phenylhex-1-en-3-yl]carbamate?
tert-butyl N-benzyl-N-[(E,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-1-phenylhex-1-en-3-yl]carbamate has a molecular weight of 523.79 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(E,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-1-phenylhex-1-en-3-yl]carbamate is sourced from PubChem (CID 134774958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).