1-[(2R,4R,6S)-4-bromo-6-(2-phenylethyl)oxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-2-ol

C32H41BrO3Si — CID 134934680

IUPAC1-[(2R,4R,6S)-4-bromo-6-(2-phenylethyl)oxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-2-ol
SMILESCC(O)(C[C@@H]1C[C@H](Br)C[C@H](CCc2ccccc2)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H41BrO3Si/c1-31(2,3)37(29-16-10-6-11-17-29,30-18-12-7-13-19-30)36-32(4,34)24-28-23-26(33)22-27(35-28)21-20-25-14-8-5-9-15-25/h5-19,26-28,34H,20-24H2,1-4H3/t26-,27+,28+,32?/m1/s1
InChIKeyVDRLVHVEFPMAMS-NUWSYRDHSA-N
MW581.67 g/mol
LogP6.61
Rot. Bonds9

About 1-[(2R,4R,6S)-4-bromo-6-(2-phenylethyl)oxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-2-ol

1-[(2R,4R,6S)-4-bromo-6-(2-phenylethyl)oxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-2-ol (PubChem CID 134934680) has the molecular formula C32H41BrO3Si and a molecular weight of 581.67 g/mol. Its IUPAC name is 1-[(2R,4R,6S)-4-bromo-6-(2-phenylethyl)oxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-2-ol.

Molecular Properties

Compound Name1-[(2R,4R,6S)-4-bromo-6-(2-phenylethyl)oxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-2-ol
PubChem CID134934680
Molecular FormulaC32H41BrO3Si
Molecular Weight581.67 g/mol
Exact Mass580.20
IUPAC Name1-[(2R,4R,6S)-4-bromo-6-(2-phenylethyl)oxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-2-ol
SMILESCC(O)(C[C@@H]1C[C@H](Br)C[C@H](CCc2ccccc2)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H41BrO3Si/c1-31(2,3)37(29-16-10-6-11-17-29,30-18-12-7-13-19-30)36-32(4,34)24-28-23-26(33)22-27(35-28)21-20-25-14-8-5-9-15-25/h5-19,26-28,34H,20-24H2,1-4H3/t26-,27+,28+,32?/m1/s1
InChIKeyVDRLVHVEFPMAMS-NUWSYRDHSA-N
XLogP6.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3-bromocyclobutyl)oxy-tert-butyl-diphenylsilane
CID 142577121
[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methanol
CID 10981523
(2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-hydroxypropan-2-yloxy)oxolan-3-ol
CID 144948924
tert-butyl-[(2E)-2-[(2R,6R)-2-tert-butyl-6-(2-phenylethyl)oxan-4-ylidene]ethoxy]-diphenylsilane
CID 71545715
(2S,5S)-2,5-bis(2-phenylethyl)oxolane
CID 11108749
(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol
CID 90339346
(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol
CID 101223113
(1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one
CID 102044469
(1S,2R,4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 101017191
(1R,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 10571070
[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(dimethylamino)oxolan-2-yl] acetate
CID 10718012
tert-butyl-[2-[(6R)-4-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]ethoxy]-diphenylsilane
CID 101170902

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,6S)-4-bromo-6-(2-phenylethyl)oxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-2-ol?
The IUPAC name of 1-[(2R,4R,6S)-4-bromo-6-(2-phenylethyl)oxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-2-ol (CID 134934680) is 1-[(2R,4R,6S)-4-bromo-6-(2-phenylethyl)oxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-2-ol.
What is the SMILES notation for 1-[(2R,4R,6S)-4-bromo-6-(2-phenylethyl)oxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-2-ol?
The canonical SMILES for 1-[(2R,4R,6S)-4-bromo-6-(2-phenylethyl)oxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-2-ol is CC(O)(C[C@@H]1C[C@H](Br)C[C@H](CCc2ccccc2)O1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[(2R,4R,6S)-4-bromo-6-(2-phenylethyl)oxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-2-ol?
The InChIKey is VDRLVHVEFPMAMS-NUWSYRDHSA-N. The full InChI is InChI=1S/C32H41BrO3Si/c1-31(2,3)37(29-16-10-6-11-17-29,30-18-12-7-13-19-30)36-32(4,34)24-28-23-26(33)22-27(35-28)21-20-25-14-8-5-9-15-25/h5-19,26-28,34H,20-24H2,1-4H3/t26-,27+,28+,32?/m1/s1.
What are the key properties of 1-[(2R,4R,6S)-4-bromo-6-(2-phenylethyl)oxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-2-ol?
1-[(2R,4R,6S)-4-bromo-6-(2-phenylethyl)oxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-2-ol has a molecular weight of 581.67 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,6S)-4-bromo-6-(2-phenylethyl)oxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-2-ol is sourced from PubChem (CID 134934680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).