2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate

C34H36N2O6 — CID 70698512

IUPAC2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
SMILESCOC(=O)[C@@]12C[C@@H](C(=O)OC(C)(C)C)[C@@H](c3ccccc3)N1[C@H](/C=C/c1ccccc1)[C@H]([N+](=O)[O-])[C@H]2c1ccccc1
InChIInChI=1S/C34H36N2O6/c1-33(2,3)42-31(37)26-22-34(32(38)41-4)28(24-16-10-6-11-17-24)30(36(39)40)27(21-20-23-14-8-5-9-15-23)35(34)29(26)25-18-12-7-13-19-25/h5-21,26-30H,22H2,1-4H3/b21-20+/t26-,27-,28-,29-,30+,34+/m1/s1
InChIKeyVSTCZMDJNFVKPW-RYBGWGPCSA-N
MW568.67 g/mol
LogP5.83
Rot. Bonds7

About 2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate

2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate (PubChem CID 70698512) has the molecular formula C34H36N2O6 and a molecular weight of 568.67 g/mol. Its IUPAC name is 2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
PubChem CID70698512
Molecular FormulaC34H36N2O6
Molecular Weight568.67 g/mol
Exact Mass568.26
IUPAC Name2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
SMILESCOC(=O)[C@@]12C[C@@H](C(=O)OC(C)(C)C)[C@@H](c3ccccc3)N1[C@H](/C=C/c1ccccc1)[C@H]([N+](=O)[O-])[C@H]2c1ccccc1
InChIInChI=1S/C34H36N2O6/c1-33(2,3)42-31(37)26-22-34(32(38)41-4)28(24-16-10-6-11-17-24)30(36(39)40)27(21-20-23-14-8-5-9-15-23)35(34)29(26)25-18-12-7-13-19-25/h5-21,26-30H,22H2,1-4H3/b21-20+/t26-,27-,28-,29-,30+,34+/m1/s1
InChIKeyVSTCZMDJNFVKPW-RYBGWGPCSA-N
XLogP5.83
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate (CID 70698512) is 2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate is COC(=O)[C@@]12C[C@@H](C(=O)OC(C)(C)C)[C@@H](c3ccccc3)N1[C@H](/C=C/c1ccccc1)[C@H]([N+](=O)[O-])[C@H]2c1ccccc1.
What is the InChIKey of 2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
The InChIKey is VSTCZMDJNFVKPW-RYBGWGPCSA-N. The full InChI is InChI=1S/C34H36N2O6/c1-33(2,3)42-31(37)26-22-34(32(38)41-4)28(24-16-10-6-11-17-24)30(36(39)40)27(21-20-23-14-8-5-9-15-23)35(34)29(26)25-18-12-7-13-19-25/h5-21,26-30H,22H2,1-4H3/b21-20+/t26-,27-,28-,29-,30+,34+/m1/s1.
What are the key properties of 2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate has a molecular weight of 568.67 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 8-O-methyl (2R,3S,5R,6R,7R,8S)-6-nitro-3,7-diphenyl-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate is sourced from PubChem (CID 70698512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).