methyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate

C28H35NO7 — CID 101221980

IUPACmethyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)CC[C@@H]1ON2[C@@H](CC[C@H]2[C@@H](COCc2ccccc2)OCc2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C28H35NO7/c1-32-26(30)16-15-24-27(28(31)33-2)23-14-13-22(29(23)36-24)25(35-18-21-11-7-4-8-12-21)19-34-17-20-9-5-3-6-10-20/h3-12,22-25,27H,13-19H2,1-2H3/t22-,23-,24-,25+,27+/m0/s1
InChIKeyFHRKCLLNVSTILI-HDHXAKMKSA-N
MW497.59 g/mol
LogP3.68
Rot. Bonds12

About methyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate

methyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate (PubChem CID 101221980) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is methyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
PubChem CID101221980
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Namemethyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)CC[C@@H]1ON2[C@@H](CC[C@H]2[C@@H](COCc2ccccc2)OCc2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C28H35NO7/c1-32-26(30)16-15-24-27(28(31)33-2)23-14-13-22(29(23)36-24)25(35-18-21-11-7-4-8-12-21)19-34-17-20-9-5-3-6-10-20/h3-12,22-25,27H,13-19H2,1-2H3/t22-,23-,24-,25+,27+/m0/s1
InChIKeyFHRKCLLNVSTILI-HDHXAKMKSA-N
XLogP3.68
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,3aS,4R)-4-benzoyloxy-2-[(2S)-2-methoxy-2-phenylacetyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 395300
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 53342017
(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
(3S,3aS,6aS)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696555
(3S,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696556
(3R,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696557
(3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924166
(3R,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924660
methyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate
CID 134998633
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The IUPAC name of methyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate (CID 101221980) is methyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The canonical SMILES for methyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate is COC(=O)CC[C@@H]1ON2[C@@H](CC[C@H]2[C@@H](COCc2ccccc2)OCc2ccccc2)[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The InChIKey is FHRKCLLNVSTILI-HDHXAKMKSA-N. The full InChI is InChI=1S/C28H35NO7/c1-32-26(30)16-15-24-27(28(31)33-2)23-14-13-22(29(23)36-24)25(35-18-21-11-7-4-8-12-21)19-34-17-20-9-5-3-6-10-20/h3-12,22-25,27H,13-19H2,1-2H3/t22-,23-,24-,25+,27+/m0/s1.
What are the key properties of methyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
methyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 3.68, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 101221980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).