[(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate

C37H53BrO6S2Si — CID 10963775

IUPAC[(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@H](CC(=O)CC1(C(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1)OC(=O)CBr
InChIInChI=1S/C37H53BrO6S2Si/c1-27-32(44-36(7,8)43-27)23-29(42-33(40)25-38)22-28(39)24-37(45-20-15-21-46-37)35(5,6)26-41-47(34(2,3)4,30-16-11-9-12-17-30)31-18-13-10-14-19-31/h9-14,16-19,27,29,32H,15,20-26H2,1-8H3/t27-,29+,32-/m1/s1
InChIKeyVVBGYRLHZATRCB-LFWISAHLSA-N
MW765.95 g/mol
LogP7.74
Rot. Bonds14

About [(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate

[(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate (PubChem CID 10963775) has the molecular formula C37H53BrO6S2Si and a molecular weight of 765.95 g/mol. Its IUPAC name is [(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate.

Molecular Properties

Compound Name[(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate
PubChem CID10963775
Molecular FormulaC37H53BrO6S2Si
Molecular Weight765.95 g/mol
Exact Mass764.22
IUPAC Name[(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@H](CC(=O)CC1(C(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1)OC(=O)CBr
InChIInChI=1S/C37H53BrO6S2Si/c1-27-32(44-36(7,8)43-27)23-29(42-33(40)25-38)22-28(39)24-37(45-20-15-21-46-37)35(5,6)26-41-47(34(2,3)4,30-16-11-9-12-17-30)31-18-13-10-14-19-31/h9-14,16-19,27,29,32H,15,20-26H2,1-8H3/t27-,29+,32-/m1/s1
InChIKeyVVBGYRLHZATRCB-LFWISAHLSA-N
XLogP7.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.95
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate with MolForge

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Related Compounds

(6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one
CID 11104413
(2R,6S,8S,9S,10S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-one
CID 11607658
(4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one
CID 11966686

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate?
The IUPAC name of [(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate (CID 10963775) is [(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate.
What is the SMILES notation for [(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate?
The canonical SMILES for [(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate is C[C@H]1OC(C)(C)O[C@@H]1C[C@H](CC(=O)CC1(C(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1)OC(=O)CBr.
What is the InChIKey of [(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate?
The InChIKey is VVBGYRLHZATRCB-LFWISAHLSA-N. The full InChI is InChI=1S/C37H53BrO6S2Si/c1-27-32(44-36(7,8)43-27)23-29(42-33(40)25-38)22-28(39)24-37(45-20-15-21-46-37)35(5,6)26-41-47(34(2,3)4,30-16-11-9-12-17-30)31-18-13-10-14-19-31/h9-14,16-19,27,29,32H,15,20-26H2,1-8H3/t27-,29+,32-/m1/s1.
What are the key properties of [(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate?
[(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate has a molecular weight of 765.95 g/mol, XLogP of 7.74, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-oxo-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-yl] 2-bromoacetate is sourced from PubChem (CID 10963775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).