benzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C33H43NO5Si — CID 135021247

IUPACbenzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCC1(C)OC[C@@H](NC(=O)OCc2ccccc2)[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C33H43NO5Si/c1-32(2,3)40(27-18-11-7-12-19-27,28-20-13-8-14-21-28)38-23-15-22-30-29(25-37-33(4,5)39-30)34-31(35)36-24-26-16-9-6-10-17-26/h6-14,16-21,29-30H,15,22-25H2,1-5H3,(H,34,35)/t29-,30+/m1/s1
InChIKeyPALHJKMGTJJTIF-IHLOFXLRSA-N
MW561.80 g/mol
LogP5.79
Rot. Bonds10

About benzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

benzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 135021247) has the molecular formula C33H43NO5Si and a molecular weight of 561.80 g/mol. Its IUPAC name is benzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
PubChem CID135021247
Molecular FormulaC33H43NO5Si
Molecular Weight561.80 g/mol
Exact Mass561.29
IUPAC Namebenzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCC1(C)OC[C@@H](NC(=O)OCc2ccccc2)[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C33H43NO5Si/c1-32(2,3)40(27-18-11-7-12-19-27,28-20-13-8-14-21-28)38-23-15-22-30-29(25-37-33(4,5)39-30)34-31(35)36-24-26-16-9-6-10-17-26/h6-14,16-21,29-30H,15,22-25H2,1-5H3,(H,34,35)/t29-,30+/m1/s1
InChIKeyPALHJKMGTJJTIF-IHLOFXLRSA-N
XLogP5.79
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.80
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 91399124
tert-butyl N-[1-[6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamate
CID 69222316
1,N-Diacetyl-3,4,6-O-tribenzyl-alpha-d-glucosamine
CID 53901301
[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 53901302
tert-butyl N-[(2S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1-phenylmethoxyheptan-2-yl]carbamate
CID 11215617
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
benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]carbamate
CID 15419395
[(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
[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexyl] 2,2-dimethylpropanoate
CID 44179085
methyl N-[(2S,3S,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamate
CID 44472210

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The IUPAC name of benzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 135021247) is benzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for benzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is CC1(C)OC[C@@H](NC(=O)OCc2ccccc2)[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of benzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The InChIKey is PALHJKMGTJJTIF-IHLOFXLRSA-N. The full InChI is InChI=1S/C33H43NO5Si/c1-32(2,3)40(27-18-11-7-12-19-27,28-20-13-8-14-21-28)38-23-15-22-30-29(25-37-33(4,5)39-30)34-31(35)36-24-26-16-9-6-10-17-26/h6-14,16-21,29-30H,15,22-25H2,1-5H3,(H,34,35)/t29-,30+/m1/s1.
What are the key properties of benzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
benzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 561.80 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S,5R)-4-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 135021247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).