methyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate

C33H37NO8 — CID 11734522

IUPACmethyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
SMILESCOC(=O)C[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2C[C@@H](C(=O)OC)ON21
InChIInChI=1S/C33H37NO8/c1-37-29(35)19-27-31(40-21-24-14-8-4-9-15-24)32(41-22-25-16-10-5-11-17-25)30(39-20-23-12-6-3-7-13-23)26-18-28(33(36)38-2)42-34(26)27/h3-17,26-28,30-32H,18-22H2,1-2H3/t26-,27-,28-,30-,31+,32+/m0/s1
InChIKeyKLGZAVMTMLEJBV-WLELBSQISA-N
MW575.66 g/mol
LogP4.24
Rot. Bonds12

About methyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate

methyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate (PubChem CID 11734522) has the molecular formula C33H37NO8 and a molecular weight of 575.66 g/mol. Its IUPAC name is methyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
PubChem CID11734522
Molecular FormulaC33H37NO8
Molecular Weight575.66 g/mol
Exact Mass575.25
IUPAC Namemethyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
SMILESCOC(=O)C[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2C[C@@H](C(=O)OC)ON21
InChIInChI=1S/C33H37NO8/c1-37-29(35)19-27-31(40-21-24-14-8-4-9-15-24)32(41-22-25-16-10-5-11-17-25)30(39-20-23-12-6-3-7-13-23)26-18-28(33(36)38-2)42-34(26)27/h3-17,26-28,30-32H,18-22H2,1-2H3/t26-,27-,28-,30-,31+,32+/m0/s1
InChIKeyKLGZAVMTMLEJBV-WLELBSQISA-N
XLogP4.24
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
CID 12033959
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
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
ethyl (2R,3aR,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467125
ethyl (2S,3aS,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467127
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
3-[(1R,2S,3S,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-1-ethyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidin-1-ium-2-yl]propanoic acid
CID 90907905
tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate
CID 10528318
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The IUPAC name of methyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate (CID 11734522) is methyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate is COC(=O)C[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2C[C@@H](C(=O)OC)ON21.
What is the InChIKey of methyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The InChIKey is KLGZAVMTMLEJBV-WLELBSQISA-N. The full InChI is InChI=1S/C33H37NO8/c1-37-29(35)19-27-31(40-21-24-14-8-4-9-15-24)32(41-22-25-16-10-5-11-17-25)30(39-20-23-12-6-3-7-13-23)26-18-28(33(36)38-2)42-34(26)27/h3-17,26-28,30-32H,18-22H2,1-2H3/t26-,27-,28-,30-,31+,32+/m0/s1.
What are the key properties of methyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
methyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate has a molecular weight of 575.66 g/mol, XLogP of 4.24, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate is sourced from PubChem (CID 11734522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).