[(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate

C36H49F2NO6Si — CID 100999102

IUPAC[(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
SMILESCC[C@@H](O)C(F)(F)[C@@H](O)[C@@H](COCc1ccccc1)OC(=O)N(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)C
InChIInChI=1S/C36H49F2NO6Si/c1-7-32(40)36(37,38)33(41)31(26-43-25-28-17-11-8-12-18-28)45-34(42)39(27(2)3)23-24-44-46(35(4,5)6,29-19-13-9-14-20-29)30-21-15-10-16-22-30/h8-22,27,31-33,40-41H,7,23-26H2,1-6H3/t31-,32-,33+/m1/s1
InChIKeyGSDLFVPIWXTXGD-SLGZMBILSA-N
MW657.87 g/mol
LogP5.76
Rot. Bonds16

About [(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate

[(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate (PubChem CID 100999102) has the molecular formula C36H49F2NO6Si and a molecular weight of 657.87 g/mol. Its IUPAC name is [(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
PubChem CID100999102
Molecular FormulaC36H49F2NO6Si
Molecular Weight657.87 g/mol
Exact Mass657.33
IUPAC Name[(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
SMILESCC[C@@H](O)C(F)(F)[C@@H](O)[C@@H](COCc1ccccc1)OC(=O)N(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)C
InChIInChI=1S/C36H49F2NO6Si/c1-7-32(40)36(37,38)33(41)31(26-43-25-28-17-11-8-12-18-28)45-34(42)39(27(2)3)23-24-44-46(35(4,5)6,29-19-13-9-14-20-29)30-21-15-10-16-22-30/h8-22,27,31-33,40-41H,7,23-26H2,1-6H3/t31-,32-,33+/m1/s1
InChIKeyGSDLFVPIWXTXGD-SLGZMBILSA-N
XLogP5.76
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.87
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate?
The IUPAC name of [(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate (CID 100999102) is [(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for [(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for [(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate is CC[C@@H](O)C(F)(F)[C@@H](O)[C@@H](COCc1ccccc1)OC(=O)N(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)C.
What is the InChIKey of [(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate?
The InChIKey is GSDLFVPIWXTXGD-SLGZMBILSA-N. The full InChI is InChI=1S/C36H49F2NO6Si/c1-7-32(40)36(37,38)33(41)31(26-43-25-28-17-11-8-12-18-28)45-34(42)39(27(2)3)23-24-44-46(35(4,5)6,29-19-13-9-14-20-29)30-21-15-10-16-22-30/h8-22,27,31-33,40-41H,7,23-26H2,1-6H3/t31-,32-,33+/m1/s1.
What are the key properties of [(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate?
[(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate has a molecular weight of 657.87 g/mol, XLogP of 5.76, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 100999102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).