(5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C29H31NO4 — CID 11213263

IUPAC(5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1CC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N12
InChIInChI=1S/C29H31NO4/c31-27-17-16-25-28(33-19-23-12-6-2-7-13-23)29(34-20-24-14-8-3-9-15-24)26(30(25)27)21-32-18-22-10-4-1-5-11-22/h1-15,25-26,28-29H,16-21H2/t25-,26-,28-,29-/m1/s1
InChIKeyIYSRIAPJIXBCQR-BOXYVWFNSA-N
MW457.57 g/mol
LogP4.75
Rot. Bonds10

About (5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 11213263) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is (5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID11213263
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name(5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1CC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N12
InChIInChI=1S/C29H31NO4/c31-27-17-16-25-28(33-19-23-12-6-2-7-13-23)29(34-20-24-14-8-3-9-15-24)26(30(25)27)21-32-18-22-10-4-1-5-11-22/h1-15,25-26,28-29H,16-21H2/t25-,26-,28-,29-/m1/s1
InChIKeyIYSRIAPJIXBCQR-BOXYVWFNSA-N
XLogP4.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 11339728
1-[(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 53740243
6-Benzyl-3-phenyltetrahydro-5H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 500388
(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980
(1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 57325792
(5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 134842652
tert-butyl (2R,3S,4R,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 134972993
(1R,2R,3R,4S,5S,8R)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 135013335
(1S,2R,3S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 135013378
(1S,2S,3S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 135013550
tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 135015651
tert-butyl (2S,3S,4S,5S)-2-(3-oxopropyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 135015652

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 11213263) is (5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is O=C1CC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N12.
What is the InChIKey of (5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is IYSRIAPJIXBCQR-BOXYVWFNSA-N. The full InChI is InChI=1S/C29H31NO4/c31-27-17-16-25-28(33-19-23-12-6-2-7-13-23)29(34-20-24-14-8-3-9-15-24)26(30(25)27)21-32-18-22-10-4-1-5-11-22/h1-15,25-26,28-29H,16-21H2/t25-,26-,28-,29-/m1/s1.
What are the key properties of (5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 457.57 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 11213263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).