benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate

C30H37NO5Si — CID 10506136

IUPACbenzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate
SMILESC[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(O)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C30H37NO5Si/c1-22-26(36-28(32)27(22)31-29(33)34-20-23-14-8-5-9-15-23)21-35-37(30(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,26-28,32H,20-21H2,1-4H3,(H,31,33)/t22-,26+,27+,28?/m1/s1
InChIKeyWCRJRRHZSWNCCH-HUEFDWKGSA-N
MW519.71 g/mol
LogP4.21
Rot. Bonds8

About benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate

benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate (PubChem CID 10506136) has the molecular formula C30H37NO5Si and a molecular weight of 519.71 g/mol. Its IUPAC name is benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate
PubChem CID10506136
Molecular FormulaC30H37NO5Si
Molecular Weight519.71 g/mol
Exact Mass519.24
IUPAC Namebenzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate
SMILESC[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(O)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C30H37NO5Si/c1-22-26(36-28(32)27(22)31-29(33)34-20-23-14-8-5-9-15-23)21-35-37(30(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,26-28,32H,20-21H2,1-4H3,(H,31,33)/t22-,26+,27+,28?/m1/s1
InChIKeyWCRJRRHZSWNCCH-HUEFDWKGSA-N
XLogP4.21
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.71
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-{[(benzyloxy)carbonyl]amino}-2,3,6-trideoxyhexopyranoside
CID 8184016
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
ethyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate
CID 10790036
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
tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxy-4-tri(propan-2-yl)silyloxybutan-2-yl]carbamate
CID 12169284
Methyl 3-O-benzyl-2-benzyloxycarbonylamino-2-deoxy-alpha-D-glucopyranoside
CID 13295462
(4S,5S)-5-[(1R)-1-hydroxypentadecyl]-4-(trityloxymethyl)-1,3-oxazolidin-2-one
CID 56600510
[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 56926662
benzyl N-[(4R,5S,6S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]carbamate
CID 60194958
tert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate
CID 134847062
benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate
CID 134849402

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate (CID 10506136) is benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate is C[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(O)[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate?
The InChIKey is WCRJRRHZSWNCCH-HUEFDWKGSA-N. The full InChI is InChI=1S/C30H37NO5Si/c1-22-26(36-28(32)27(22)31-29(33)34-20-23-14-8-5-9-15-23)21-35-37(30(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,26-28,32H,20-21H2,1-4H3,(H,31,33)/t22-,26+,27+,28?/m1/s1.
What are the key properties of benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate?
benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate has a molecular weight of 519.71 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate is sourced from PubChem (CID 10506136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).