tert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate

C33H39NO6 — CID 56931807

IUPACtert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1
InChIInChI=1S/C33H39NO6/c1-33(2,3)39-32(35)29-19-27-30(37-21-25-15-9-5-10-16-25)31(38-22-26-17-11-6-12-18-26)28(34(27)40-29)23-36-20-24-13-7-4-8-14-24/h4-18,27-31H,19-23H2,1-3H3/t27-,28+,29-,30-,31+/m0/s1
InChIKeyLYNQHTBQOPGCRH-GKFQJYPJSA-N
MW545.68 g/mol
LogP5.47
Rot. Bonds11

About tert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate

tert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate (PubChem CID 56931807) has the molecular formula C33H39NO6 and a molecular weight of 545.68 g/mol. Its IUPAC name is tert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
PubChem CID56931807
Molecular FormulaC33H39NO6
Molecular Weight545.68 g/mol
Exact Mass545.28
IUPAC Nametert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1
InChIInChI=1S/C33H39NO6/c1-33(2,3)39-32(35)29-19-27-30(37-21-25-15-9-5-10-16-25)31(38-22-26-17-11-6-12-18-26)28(34(27)40-29)23-36-20-24-13-7-4-8-14-24/h4-18,27-31H,19-23H2,1-3H3/t27-,28+,29-,30-,31+/m0/s1
InChIKeyLYNQHTBQOPGCRH-GKFQJYPJSA-N
XLogP5.47
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate with MolForge

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Related Compounds

[(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
CID 135015365
Methyl 4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018378
methyl (2S,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018493
methyl (2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018494
methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate
CID 135026123
Methyl 2-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidine-5-carboxylate
CID 618344
2-[2,2-Dimethyl-6-(trityloxymethyl)tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]isoxazolidine-3,5-dicarboxylic acid, dimethyl ester
CID 618391
ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 25223735
(2R,5R,6R,7R,8R)-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 49843754
methyl (1S,2R,5R,6R,7R,8R)-2-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 49843861
[(2R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]propan-2-yl] acetate
CID 71762840
[(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethyl] acetate
CID 71763056

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate?
The IUPAC name of tert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate (CID 56931807) is tert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O1.
What is the InChIKey of tert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate?
The InChIKey is LYNQHTBQOPGCRH-GKFQJYPJSA-N. The full InChI is InChI=1S/C33H39NO6/c1-33(2,3)39-32(35)29-19-27-30(37-21-25-15-9-5-10-16-25)31(38-22-26-17-11-6-12-18-26)28(34(27)40-29)23-36-20-24-13-7-4-8-14-24/h4-18,27-31H,19-23H2,1-3H3/t27-,28+,29-,30-,31+/m0/s1.
What are the key properties of tert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate?
tert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate has a molecular weight of 545.68 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate is sourced from PubChem (CID 56931807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).