[(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate

C31H33NO7 — CID 25223738

IUPAC[(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N2[C@H]([C@@H]1O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2COCc1ccccc1
InChIInChI=1S/C31H33NO7/c1-21(33)39-30-27(34)26-29(38-19-24-15-9-4-10-16-24)28(37-18-23-13-7-3-8-14-23)25(32(26)31(30)35)20-36-17-22-11-5-2-6-12-22/h2-16,25-30,34H,17-20H2,1H3/t25-,26-,27+,28-,29-,30-/m1/s1
InChIKeyHHPVUALYHFXGGA-JNEFGXKCSA-N
MW531.61 g/mol
LogP3.26
Rot. Bonds11

About [(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate

[(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate (PubChem CID 25223738) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is [(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate
PubChem CID25223738
Molecular FormulaC31H33NO7
Molecular Weight531.61 g/mol
Exact Mass531.23
IUPAC Name[(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)N2[C@H]([C@@H]1O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2COCc1ccccc1
InChIInChI=1S/C31H33NO7/c1-21(33)39-30-27(34)26-29(38-19-24-15-9-4-10-16-24)28(37-18-23-13-7-3-8-14-23)25(32(26)31(30)35)20-36-17-22-11-5-2-6-12-22/h2-16,25-30,34H,17-20H2,1H3/t25-,26-,27+,28-,29-,30-/m1/s1
InChIKeyHHPVUALYHFXGGA-JNEFGXKCSA-N
XLogP3.26
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate?
The IUPAC name of [(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate (CID 25223738) is [(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate.
What is the SMILES notation for [(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate?
The canonical SMILES for [(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate is CC(=O)O[C@H]1C(=O)N2[C@H]([C@@H]1O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2COCc1ccccc1.
What is the InChIKey of [(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate?
The InChIKey is HHPVUALYHFXGGA-JNEFGXKCSA-N. The full InChI is InChI=1S/C31H33NO7/c1-21(33)39-30-27(34)26-29(38-19-24-15-9-4-10-16-24)28(37-18-23-13-7-3-8-14-23)25(32(26)31(30)35)20-36-17-22-11-5-2-6-12-22/h2-16,25-30,34H,17-20H2,1H3/t25-,26-,27+,28-,29-,30-/m1/s1.
What are the key properties of [(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate?
[(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate has a molecular weight of 531.61 g/mol, XLogP of 3.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6R,7R,8R)-1-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] acetate is sourced from PubChem (CID 25223738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).