tert-butyl N-[(1S)-1-[(2S,4R)-4-but-2-enyl-5-oxooxolan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethylpentyl]carbamate

C36H53NO5Si — CID 67625916

IUPACtert-butyl N-[(1S)-1-[(2S,4R)-4-but-2-enyl-5-oxooxolan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethylpentyl]carbamate
SMILESCC=CC[C@@H]1C[C@@H]([C@H](CC(C)(C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C36H53NO5Si/c1-10-11-18-27-25-31(41-32(27)38)30(37-33(39)42-34(2,3)4)26-36(8,9)23-24-40-43(35(5,6)7,28-19-14-12-15-20-28)29-21-16-13-17-22-29/h10-17,19-22,27,30-31H,18,23-26H2,1-9H3,(H,37,39)/t27-,30+,31+/m1/s1
InChIKeyLBBDRPLZPLXZCR-RDAHNBDFSA-N
MW607.91 g/mol
LogP7.16
Rot. Bonds12

About tert-butyl N-[(1S)-1-[(2S,4R)-4-but-2-enyl-5-oxooxolan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethylpentyl]carbamate

tert-butyl N-[(1S)-1-[(2S,4R)-4-but-2-enyl-5-oxooxolan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethylpentyl]carbamate (PubChem CID 67625916) has the molecular formula C36H53NO5Si and a molecular weight of 607.91 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2S,4R)-4-but-2-enyl-5-oxooxolan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2S,4R)-4-but-2-enyl-5-oxooxolan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethylpentyl]carbamate
PubChem CID67625916
Molecular FormulaC36H53NO5Si
Molecular Weight607.91 g/mol
Exact Mass607.37
IUPAC Nametert-butyl N-[(1S)-1-[(2S,4R)-4-but-2-enyl-5-oxooxolan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethylpentyl]carbamate
SMILESCC=CC[C@@H]1C[C@@H]([C@H](CC(C)(C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C36H53NO5Si/c1-10-11-18-27-25-31(41-32(27)38)30(37-33(39)42-34(2,3)4)26-36(8,9)23-24-40-43(35(5,6)7,28-19-14-12-15-20-28)29-21-16-13-17-22-29/h10-17,19-22,27,30-31H,18,23-26H2,1-9H3,(H,37,39)/t27-,30+,31+/m1/s1
InChIKeyLBBDRPLZPLXZCR-RDAHNBDFSA-N
XLogP7.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.91
LogP ≤ 57.16
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 tert-butyl N-[(1S)-1-[(2S,4R)-4-but-2-enyl-5-oxooxolan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethylpentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2S,4R)-4-but-2-enyl-5-oxooxolan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethylpentyl]carbamate (CID 67625916) is tert-butyl N-[(1S)-1-[(2S,4R)-4-but-2-enyl-5-oxooxolan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2S,4R)-4-but-2-enyl-5-oxooxolan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2S,4R)-4-but-2-enyl-5-oxooxolan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethylpentyl]carbamate is CC=CC[C@@H]1C[C@@H]([C@H](CC(C)(C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)OC1=O.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2S,4R)-4-but-2-enyl-5-oxooxolan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethylpentyl]carbamate?
The InChIKey is LBBDRPLZPLXZCR-RDAHNBDFSA-N. The full InChI is InChI=1S/C36H53NO5Si/c1-10-11-18-27-25-31(41-32(27)38)30(37-33(39)42-34(2,3)4)26-36(8,9)23-24-40-43(35(5,6)7,28-19-14-12-15-20-28)29-21-16-13-17-22-29/h10-17,19-22,27,30-31H,18,23-26H2,1-9H3,(H,37,39)/t27-,30+,31+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2S,4R)-4-but-2-enyl-5-oxooxolan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethylpentyl]carbamate?
tert-butyl N-[(1S)-1-[(2S,4R)-4-but-2-enyl-5-oxooxolan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethylpentyl]carbamate has a molecular weight of 607.91 g/mol, XLogP of 7.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(2S,4R)-4-but-2-enyl-5-oxooxolan-2-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethylpentyl]carbamate is sourced from PubChem (CID 67625916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).