tert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate

C27H37NO6Si — CID 11071123

IUPACtert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@@H](O)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C27H37NO6Si/c1-26(2,3)33-25(30)28-21-20-17-31-24(32-20)23(22(21)29)34-35(27(4,5)6,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-24,29H,17H2,1-6H3,(H,28,30)/t20-,21-,22-,23+,24-/m1/s1
InChIKeyOWUYMGBYEAKQKB-ZSXJVMONSA-N
MW499.68 g/mol
LogP2.94
Rot. Bonds5

About tert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate

tert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate (PubChem CID 11071123) has the molecular formula C27H37NO6Si and a molecular weight of 499.68 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate
PubChem CID11071123
Molecular FormulaC27H37NO6Si
Molecular Weight499.68 g/mol
Exact Mass499.24
IUPAC Nametert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@@H](O)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C27H37NO6Si/c1-26(2,3)33-25(30)28-21-20-17-31-24(32-20)23(22(21)29)34-35(27(4,5)6,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-24,29H,17H2,1-6H3,(H,28,30)/t20-,21-,22-,23+,24-/m1/s1
InChIKeyOWUYMGBYEAKQKB-ZSXJVMONSA-N
XLogP2.94
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate with MolForge

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Related Compounds

ethyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate
CID 10790036
(4R,5R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-ethyl-1,3-oxazolidin-2-one
CID 11281400
TrocNH(-2d)[TBDPS(-6)]Glc(b)-O-TBDMS
CID 11399829
tert-butyl N-[(1S)-1-[(4R,5R)-5-[(1S)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl]carbamate
CID 56926559
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 56926560
(3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one
CID 56926660
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
CID 134920622
tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxypentan-2-yl]carbamate
CID 162415524
TfaNH(-2d)[TBDPS(-6)]a-Glc1Me
CID 101248139
2,2,2-trichloroethyl N-[(4aR,6R,7R,8R,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 11520161
2,2,2-trichloroethyl N-[6-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 11650311
TrocNH(-2d)Hex-O-TBDPS
CID 11678766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate (CID 11071123) is tert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1[C@@H](O)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC[C@H]1O2.
What is the InChIKey of tert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate?
The InChIKey is OWUYMGBYEAKQKB-ZSXJVMONSA-N. The full InChI is InChI=1S/C27H37NO6Si/c1-26(2,3)33-25(30)28-21-20-17-31-24(32-20)23(22(21)29)34-35(27(4,5)6,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-24,29H,17H2,1-6H3,(H,28,30)/t20-,21-,22-,23+,24-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate?
tert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate has a molecular weight of 499.68 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate is sourced from PubChem (CID 11071123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).