benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate

C33H41NO6Si — CID 134920344

IUPACbenzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
SMILESCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(NC(=O)OCc1ccccc1)C12OCCC(C)(CO1)O2
InChIInChI=1S/C33H41NO6Si/c1-25(39-41(31(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28)29(33-37-22-21-32(5,40-33)24-38-33)34-30(35)36-23-26-15-9-6-10-16-26/h6-20,25,29H,21-24H2,1-5H3,(H,34,35)
InChIKeyYGICIUNCUKKMFN-UHFFFAOYSA-N
MW575.78 g/mol
LogP5.13
Rot. Bonds9

About benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate

benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate (PubChem CID 134920344) has the molecular formula C33H41NO6Si and a molecular weight of 575.78 g/mol. Its IUPAC name is benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
PubChem CID134920344
Molecular FormulaC33H41NO6Si
Molecular Weight575.78 g/mol
Exact Mass575.27
IUPAC Namebenzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
SMILESCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(NC(=O)OCc1ccccc1)C12OCCC(C)(CO1)O2
InChIInChI=1S/C33H41NO6Si/c1-25(39-41(31(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28)29(33-37-22-21-32(5,40-33)24-38-33)34-30(35)36-23-26-15-9-6-10-16-26/h6-20,25,29H,21-24H2,1-5H3,(H,34,35)
InChIKeyYGICIUNCUKKMFN-UHFFFAOYSA-N
XLogP5.13
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S,3R)-3-fluoro-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]carbamate
CID 56954329
benzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate
CID 102092414
benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate
CID 102092416
tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate
CID 58123175
tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]carbamate
CID 58123226
tert-butyl N-[(2S,3R)-3-fluoro-1-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]carbamate
CID 68105270
tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate
CID 68105276
benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate
CID 10506136
tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate
CID 11239171
tert-butyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-tri(propan-2-yl)silyloxybutan-2-yl]carbamate
CID 12169283
[(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate
CID 25022982
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate
CID 25022983

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate (CID 134920344) is benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate is CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(NC(=O)OCc1ccccc1)C12OCCC(C)(CO1)O2.
What is the InChIKey of benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate?
The InChIKey is YGICIUNCUKKMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO6Si/c1-25(39-41(31(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28)29(33-37-22-21-32(5,40-33)24-38-33)34-30(35)36-23-26-15-9-6-10-16-26/h6-20,25,29H,21-24H2,1-5H3,(H,34,35).
What are the key properties of benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate?
benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate has a molecular weight of 575.78 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate is sourced from PubChem (CID 134920344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).