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

C27H33NO9 — CID 101207863

IUPACdimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
SMILESCOCO[C@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N2O[C@@H](C(=O)OC)[C@H](C(=O)OC)[C@H]12
InChIInChI=1S/C27H33NO9/c1-31-17-36-25-22-21(26(29)32-2)24(27(30)33-3)37-28(22)20(16-34-14-18-10-6-4-7-11-18)23(25)35-15-19-12-8-5-9-13-19/h4-13,20-25H,14-17H2,1-3H3/t20-,21-,22-,23-,24-,25-/m1/s1
InChIKeyIYFYUWICQANLJM-VRVGQERDSA-N
MW515.56 g/mol
LogP2.11
Rot. Bonds12

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

dimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate (PubChem CID 101207863) has the molecular formula C27H33NO9 and a molecular weight of 515.56 g/mol. Its IUPAC name is dimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
PubChem CID101207863
Molecular FormulaC27H33NO9
Molecular Weight515.56 g/mol
Exact Mass515.22
IUPAC Namedimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
SMILESCOCO[C@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N2O[C@@H](C(=O)OC)[C@H](C(=O)OC)[C@H]12
InChIInChI=1S/C27H33NO9/c1-31-17-36-25-22-21(26(29)32-2)24(27(30)33-3)37-28(22)20(16-34-14-18-10-6-4-7-11-18)23(25)35-15-19-12-8-5-9-13-19/h4-13,20-25H,14-17H2,1-3H3/t20-,21-,22-,23-,24-,25-/m1/s1
InChIKeyIYFYUWICQANLJM-VRVGQERDSA-N
XLogP2.11
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze dimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate 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

dimethyl (2R,3S,3aR,4R,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 101233498
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 (2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 101233499
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
(1S,2R,6S,9R,10R,11S)-4-benzyl-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 10919124
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate
CID 11364389
methyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate
CID 71764043
(2R,3R,5R,6R)-2,3-dihydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 130422396
O-phenyl (2R,3R,4S,5R,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate
CID 10963137
methyl (2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 11214760
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate?
The IUPAC name of dimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate (CID 101207863) is dimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-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 (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate is COCO[C@H]1[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N2O[C@@H](C(=O)OC)[C@H](C(=O)OC)[C@H]12.
What is the InChIKey of dimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate?
The InChIKey is IYFYUWICQANLJM-VRVGQERDSA-N. The full InChI is InChI=1S/C27H33NO9/c1-31-17-36-25-22-21(26(29)32-2)24(27(30)33-3)37-28(22)20(16-34-14-18-10-6-4-7-11-18)23(25)35-15-19-12-8-5-9-13-19/h4-13,20-25H,14-17H2,1-3H3/t20-,21-,22-,23-,24-,25-/m1/s1.
What are the key properties of dimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate?
dimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate has a molecular weight of 515.56 g/mol, XLogP of 2.11, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate is sourced from PubChem (CID 101207863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).