trimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate

C32H36N2O12 — CID 134925427

IUPACtrimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate
SMILESCOC(=O)C[C@@]1(C(=O)OC)[C@H](C(=O)OC)[C@]2(C(=O)OC)O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]3CC(=O)N2N31
InChIInChI=1S/C32H36N2O12/c1-40-25(36)16-31(29(38)42-3)27(28(37)41-2)32(30(39)43-4)34-24(35)15-22(33(31)34)26(45-18-21-13-9-6-10-14-21)23(46-32)19-44-17-20-11-7-5-8-12-20/h5-14,22-23,26-27H,15-19H2,1-4H3/t22-,23-,26-,27-,31-,32+/m0/s1
InChIKeyZOEVVKLRUCMHPM-ZXWZIXDFSA-N
MW640.64 g/mol
LogP1.15
Rot. Bonds12

About trimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate

trimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate (PubChem CID 134925427) has the molecular formula C32H36N2O12 and a molecular weight of 640.64 g/mol. Its IUPAC name is trimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate
PubChem CID134925427
Molecular FormulaC32H36N2O12
Molecular Weight640.64 g/mol
Exact Mass640.23
IUPAC Nametrimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate
SMILESCOC(=O)C[C@@]1(C(=O)OC)[C@H](C(=O)OC)[C@]2(C(=O)OC)O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]3CC(=O)N2N31
InChIInChI=1S/C32H36N2O12/c1-40-25(36)16-31(29(38)42-3)27(28(37)41-2)32(30(39)43-4)34-24(35)15-22(33(31)34)26(45-18-21-13-9-6-10-14-21)23(46-32)19-44-17-20-11-7-5-8-12-20/h5-14,22-23,26-27H,15-19H2,1-4H3/t22-,23-,26-,27-,31-,32+/m0/s1
InChIKeyZOEVVKLRUCMHPM-ZXWZIXDFSA-N
XLogP1.15
TPSA156.44 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.64
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze trimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate with MolForge

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Related Compounds

trimethyl (2R,3R,4S,6R,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate
CID 11061250
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate
CID 101155801
methyl 2-[(2S,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 11145593
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
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 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
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731

Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate?
The IUPAC name of trimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate (CID 134925427) is trimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate is COC(=O)C[C@@]1(C(=O)OC)[C@H](C(=O)OC)[C@]2(C(=O)OC)O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]3CC(=O)N2N31.
What is the InChIKey of trimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate?
The InChIKey is ZOEVVKLRUCMHPM-ZXWZIXDFSA-N. The full InChI is InChI=1S/C32H36N2O12/c1-40-25(36)16-31(29(38)42-3)27(28(37)41-2)32(30(39)43-4)34-24(35)15-22(33(31)34)26(45-18-21-13-9-6-10-14-21)23(46-32)19-44-17-20-11-7-5-8-12-20/h5-14,22-23,26-27H,15-19H2,1-4H3/t22-,23-,26-,27-,31-,32+/m0/s1.
What are the key properties of trimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate?
trimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate has a molecular weight of 640.64 g/mol, XLogP of 1.15, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,3S,4R,6S,7S,8S)-2-(2-methoxy-2-oxoethyl)-10-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxa-1,11-diazatricyclo[6.3.0.04,11]undecane-2,3,4-tricarboxylate is sourced from PubChem (CID 134925427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).