2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate

C34H43NO7 — CID 70698508

IUPAC2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate
SMILESCOC(=O)[C@]12C[C@@H](C(=O)OC(C)(C)C)[C@@H](/C=C/c3ccccc3)N1[C@H](c1ccccc1OC)[C@H](C(=O)OC(C)(C)C)C2
InChIInChI=1S/C34H43NO7/c1-32(2,3)41-29(36)24-20-34(31(38)40-8)21-25(30(37)42-33(4,5)6)28(23-16-12-13-17-27(23)39-7)35(34)26(24)19-18-22-14-10-9-11-15-22/h9-19,24-26,28H,20-21H2,1-8H3/b19-18+/t24-,25-,26-,28-,34-/m1/s1
InChIKeyAYZWLCOHEDWSIM-LVVZQQDKSA-N
MW577.72 g/mol
LogP5.76
Rot. Bonds7

About 2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate

2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate (PubChem CID 70698508) has the molecular formula C34H43NO7 and a molecular weight of 577.72 g/mol. Its IUPAC name is 2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate.

Molecular Properties

Compound Name2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate
PubChem CID70698508
Molecular FormulaC34H43NO7
Molecular Weight577.72 g/mol
Exact Mass577.30
IUPAC Name2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate
SMILESCOC(=O)[C@]12C[C@@H](C(=O)OC(C)(C)C)[C@@H](/C=C/c3ccccc3)N1[C@H](c1ccccc1OC)[C@H](C(=O)OC(C)(C)C)C2
InChIInChI=1S/C34H43NO7/c1-32(2,3)41-29(36)24-20-34(31(38)40-8)21-25(30(37)42-33(4,5)6)28(23-16-12-13-17-27(23)39-7)35(34)26(24)19-18-22-14-10-9-11-15-22/h9-19,24-26,28H,20-21H2,1-8H3/b19-18+/t24-,25-,26-,28-,34-/m1/s1
InChIKeyAYZWLCOHEDWSIM-LVVZQQDKSA-N
XLogP5.76
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate?
The IUPAC name of 2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate (CID 70698508) is 2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate.
What is the SMILES notation for 2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate?
The canonical SMILES for 2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate is COC(=O)[C@]12C[C@@H](C(=O)OC(C)(C)C)[C@@H](/C=C/c3ccccc3)N1[C@H](c1ccccc1OC)[C@H](C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate?
The InChIKey is AYZWLCOHEDWSIM-LVVZQQDKSA-N. The full InChI is InChI=1S/C34H43NO7/c1-32(2,3)41-29(36)24-20-34(31(38)40-8)21-25(30(37)42-33(4,5)6)28(23-16-12-13-17-27(23)39-7)35(34)26(24)19-18-22-14-10-9-11-15-22/h9-19,24-26,28H,20-21H2,1-8H3/b19-18+/t24-,25-,26-,28-,34-/m1/s1.
What are the key properties of 2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate?
2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate has a molecular weight of 577.72 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate is sourced from PubChem (CID 70698508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).