2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate

C42H47NO6 — CID 67164067

IUPAC2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2[C@@H](Cc3ccccc3)[C@@H](Cc3ccccc3)[C@H](C(O)Cc3ccccc3)O[C@@H]2C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C42H47NO6/c1-42(2,3)49-41(46)43-35(40(45)47-28-32-22-14-7-15-23-32)27-37-38(43)33(24-29-16-8-4-9-17-29)34(25-30-18-10-5-11-19-30)39(48-37)36(44)26-31-20-12-6-13-21-31/h4-23,33-39,44H,24-28H2,1-3H3/t33-,34+,35-,36?,37+,38-,39+/m0/s1
InChIKeyFMLICYAVDOBNTQ-CEADLKIJSA-N
MW661.84 g/mol
LogP7.20
Rot. Bonds10

About 2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate (PubChem CID 67164067) has the molecular formula C42H47NO6 and a molecular weight of 661.84 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate
PubChem CID67164067
Molecular FormulaC42H47NO6
Molecular Weight661.84 g/mol
Exact Mass661.34
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2[C@@H](Cc3ccccc3)[C@@H](Cc3ccccc3)[C@H](C(O)Cc3ccccc3)O[C@@H]2C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C42H47NO6/c1-42(2,3)49-41(46)43-35(40(45)47-28-32-22-14-7-15-23-32)27-37-38(43)33(24-29-16-8-4-9-17-29)34(25-30-18-10-5-11-19-30)39(48-37)36(44)26-31-20-12-6-13-21-31/h4-23,33-39,44H,24-28H2,1-3H3/t33-,34+,35-,36?,37+,38-,39+/m0/s1
InChIKeyFMLICYAVDOBNTQ-CEADLKIJSA-N
XLogP7.20
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.84
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxylic acid
CID 67163807
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
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2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
CID 66985482
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate
CID 101396107
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-hydroxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617309
4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate
CID 134842124
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate (CID 67164067) is 2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate is CC(C)(C)OC(=O)N1[C@H]2[C@@H](Cc3ccccc3)[C@@H](Cc3ccccc3)[C@H](C(O)Cc3ccccc3)O[C@@H]2C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate?
The InChIKey is FMLICYAVDOBNTQ-CEADLKIJSA-N. The full InChI is InChI=1S/C42H47NO6/c1-42(2,3)49-41(46)43-35(40(45)47-28-32-22-14-7-15-23-32)27-37-38(43)33(24-29-16-8-4-9-17-29)34(25-30-18-10-5-11-19-30)39(48-37)36(44)26-31-20-12-6-13-21-31/h4-23,33-39,44H,24-28H2,1-3H3/t33-,34+,35-,36?,37+,38-,39+/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate has a molecular weight of 661.84 g/mol, XLogP of 7.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S,3aR,5R,6R,7S,7aS)-6,7-dibenzyl-5-(1-hydroxy-2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 67164067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).