(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

C35H41NO6 — CID 67163807

About (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

(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 (PubChem CID 67163807) has the molecular formula C35H41NO6 and a molecular weight of 571.71 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 67163807
• Molecular Formula: C35H41NO6
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.29
• IUPAC Name: (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
• SMILES: 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)O
• InChI: InChI=1S/C35H41NO6/c1-35(2,3)42-34(40)36-28(33(38)39)22-30-31(36)26(19-23-13-7-4-8-14-23)27(20-24-15-9-5-10-16-24)32(41-30)29(37)21-25-17-11-6-12-18-25/h4-18,26-32,37H,19-22H2,1-3H3,(H,38,39)/t26-,27+,28-,29?,30+,31-,32+/m0/s1
• InChIKey: NQJXEDDSBANSIH-PRGWUAGQSA-N
• XLogP: 5.54
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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)O.

What is the InChIKey of (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?

The InChIKey is NQJXEDDSBANSIH-PRGWUAGQSA-N. The full InChI is InChI=1S/C35H41NO6/c1-35(2,3)42-34(40)36-28(33(38)39)22-30-31(36)26(19-23-13-7-4-8-14-23)27(20-24-15-9-5-10-16-24)32(41-30)29(37)21-25-17-11-6-12-18-25/h4-18,26-32,37H,19-22H2,1-3H3,(H,38,39)/t26-,27+,28-,29?,30+,31-,32+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 571.71 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 67163807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).