(1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol

C46H53NO6Si — CID 101486838

IUPAC(1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol
SMILESCC(C)(C)[Si](OC[C@H](O)[C@H]1CC2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H53NO6Si/c1-46(2,3)54(38-25-15-7-16-26-38,39-27-17-8-18-28-39)52-34-42(48)43-29-40-44(50-31-36-21-11-5-12-22-36)45(51-32-37-23-13-6-14-24-37)41(47(40)53-43)33-49-30-35-19-9-4-10-20-35/h4-28,40-45,48H,29-34H2,1-3H3/t40?,41-,42+,43-,44-,45-/m1/s1
InChIKeyJAWNUJHPAIEWTC-YULNGZSUSA-N
MW744.02 g/mol
LogP7.07
Rot. Bonds16

About (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol

(1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol (PubChem CID 101486838) has the molecular formula C46H53NO6Si and a molecular weight of 744.02 g/mol. Its IUPAC name is (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol.

Molecular Properties

Compound Name(1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol
PubChem CID101486838
Molecular FormulaC46H53NO6Si
Molecular Weight744.02 g/mol
Exact Mass743.36
IUPAC Name(1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol
SMILESCC(C)(C)[Si](OC[C@H](O)[C@H]1CC2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H53NO6Si/c1-46(2,3)54(38-25-15-7-16-26-38,39-27-17-8-18-28-39)52-34-42(48)43-29-40-44(50-31-36-21-11-5-12-22-36)45(51-32-37-23-13-6-14-24-37)41(47(40)53-43)33-49-30-35-19-9-4-10-20-35/h4-28,40-45,48H,29-34H2,1-3H3/t40?,41-,42+,43-,44-,45-/m1/s1
InChIKeyJAWNUJHPAIEWTC-YULNGZSUSA-N
XLogP7.07
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.02
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol?
The IUPAC name of (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol (CID 101486838) is (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol.
What is the SMILES notation for (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol?
The canonical SMILES for (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol is CC(C)(C)[Si](OC[C@H](O)[C@H]1CC2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol?
The InChIKey is JAWNUJHPAIEWTC-YULNGZSUSA-N. The full InChI is InChI=1S/C46H53NO6Si/c1-46(2,3)54(38-25-15-7-16-26-38,39-27-17-8-18-28-39)52-34-42(48)43-29-40-44(50-31-36-21-11-5-12-22-36)45(51-32-37-23-13-6-14-24-37)41(47(40)53-43)33-49-30-35-19-9-4-10-20-35/h4-28,40-45,48H,29-34H2,1-3H3/t40?,41-,42+,43-,44-,45-/m1/s1.
What are the key properties of (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol?
(1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol has a molecular weight of 744.02 g/mol, XLogP of 7.07, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol is sourced from PubChem (CID 101486838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).