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

C32H35NO8 — CID 10951870

IUPACdimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O[C@@H]1C(=O)OC
InChIInChI=1S/C32H35NO8/c1-36-31(34)26-27-30(40-20-24-16-10-5-11-17-24)28(39-19-23-14-8-4-9-15-23)25(33(27)41-29(26)32(35)37-2)21-38-18-22-12-6-3-7-13-22/h3-17,25-30H,18-21H2,1-2H3/t25-,26-,27+,28-,29+,30+/m1/s1
InChIKeyUBDHIIYEVMAHIA-SXRBVZPYSA-N
MW561.63 g/mol
LogP3.70
Rot. Bonds12

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

dimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate (PubChem CID 10951870) has the molecular formula C32H35NO8 and a molecular weight of 561.63 g/mol. Its IUPAC name is dimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
PubChem CID10951870
Molecular FormulaC32H35NO8
Molecular Weight561.63 g/mol
Exact Mass561.24
IUPAC Namedimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O[C@@H]1C(=O)OC
InChIInChI=1S/C32H35NO8/c1-36-31(34)26-27-30(40-20-24-16-10-5-11-17-24)28(39-19-23-14-8-4-9-15-23)25(33(27)41-29(26)32(35)37-2)21-38-18-22-12-6-3-7-13-22/h3-17,25-30H,18-21H2,1-2H3/t25-,26-,27+,28-,29+,30+/m1/s1
InChIKeyUBDHIIYEVMAHIA-SXRBVZPYSA-N
XLogP3.70
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 101221979
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 (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate
CID 139037289
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
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
3-[(2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]propanoic acid
CID 69416126
(1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 11081635

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate (CID 10951870) is dimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate is COC(=O)[C@@H]1[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2O[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate?
The InChIKey is UBDHIIYEVMAHIA-SXRBVZPYSA-N. The full InChI is InChI=1S/C32H35NO8/c1-36-31(34)26-27-30(40-20-24-16-10-5-11-17-24)28(39-19-23-14-8-4-9-15-23)25(33(27)41-29(26)32(35)37-2)21-38-18-22-12-6-3-7-13-22/h3-17,25-30H,18-21H2,1-2H3/t25-,26-,27+,28-,29+,30+/m1/s1.
What are the key properties of dimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate?
dimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate has a molecular weight of 561.63 g/mol, XLogP of 3.70, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate is sourced from PubChem (CID 10951870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).