2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate

C31H37NO6 — CID 70698511

IUPAC2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate
SMILESCOC(=O)[C@@]12C[C@@H](C(=O)OC(C)(C)C)[C@@H](c3ccccc3)N1[C@H](/C=C/c1ccccc1)[C@](C)(C(=O)OC)C2
InChIInChI=1S/C31H37NO6/c1-29(2,3)38-26(33)23-19-31(28(35)37-6)20-30(4,27(34)36-5)24(18-17-21-13-9-7-10-14-21)32(31)25(23)22-15-11-8-12-16-22/h7-18,23-25H,19-20H2,1-6H3/b18-17+/t23-,24-,25-,30-,31+/m1/s1
InChIKeySOJCGAUJYDRYMS-YZAIQWEFSA-N
MW519.64 g/mol
LogP4.97
Rot. Bonds6

About 2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate

2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate (PubChem CID 70698511) has the molecular formula C31H37NO6 and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate
PubChem CID70698511
Molecular FormulaC31H37NO6
Molecular Weight519.64 g/mol
Exact Mass519.26
IUPAC Name2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate
SMILESCOC(=O)[C@@]12C[C@@H](C(=O)OC(C)(C)C)[C@@H](c3ccccc3)N1[C@H](/C=C/c1ccccc1)[C@](C)(C(=O)OC)C2
InChIInChI=1S/C31H37NO6/c1-29(2,3)38-26(33)23-19-31(28(35)37-6)20-30(4,27(34)36-5)24(18-17-21-13-9-7-10-14-21)32(31)25(23)22-15-11-8-12-16-22/h7-18,23-25H,19-20H2,1-6H3/b18-17+/t23-,24-,25-,30-,31+/m1/s1
InChIKeySOJCGAUJYDRYMS-YZAIQWEFSA-N
XLogP4.97
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate?
The IUPAC name of 2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate (CID 70698511) is 2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate.
What is the SMILES notation for 2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate?
The canonical SMILES for 2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate is COC(=O)[C@@]12C[C@@H](C(=O)OC(C)(C)C)[C@@H](c3ccccc3)N1[C@H](/C=C/c1ccccc1)[C@](C)(C(=O)OC)C2.
What is the InChIKey of 2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate?
The InChIKey is SOJCGAUJYDRYMS-YZAIQWEFSA-N. The full InChI is InChI=1S/C31H37NO6/c1-29(2,3)38-26(33)23-19-31(28(35)37-6)20-30(4,27(34)36-5)24(18-17-21-13-9-7-10-14-21)32(31)25(23)22-15-11-8-12-16-22/h7-18,23-25H,19-20H2,1-6H3/b18-17+/t23-,24-,25-,30-,31+/m1/s1.
What are the key properties of 2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate?
2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate has a molecular weight of 519.64 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 6-O,8-O-dimethyl (2R,3S,5R,6R,8S)-6-methyl-3-phenyl-5-[(E)-2-phenylethenyl]-2,3,5,7-tetrahydro-1H-pyrrolizine-2,6,8-tricarboxylate is sourced from PubChem (CID 70698511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).