(1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one

C32H33NO4 — CID 135019673

IUPAC(1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one
SMILESO=C1C=C2CN3[C@H]([C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3COCc3ccccc3)[C@H]2C1
InChIInChI=1S/C32H33NO4/c34-27-16-26-18-33-29(22-35-19-23-10-4-1-5-11-23)31(36-20-24-12-6-2-7-13-24)32(30(33)28(26)17-27)37-21-25-14-8-3-9-15-25/h1-16,28-32H,17-22H2/t28-,29-,30-,31+,32-/m0/s1
InChIKeyUSOVEOMMEIIDCZ-NRQMHRBESA-N
MW495.62 g/mol
LogP4.96
Rot. Bonds10

About (1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one

(1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one (PubChem CID 135019673) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is (1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one.

Molecular Properties

Compound Name(1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one
PubChem CID135019673
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Name(1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one
SMILESO=C1C=C2CN3[C@H]([C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3COCc3ccccc3)[C@H]2C1
InChIInChI=1S/C32H33NO4/c34-27-16-26-18-33-29(22-35-19-23-10-4-1-5-11-23)31(36-20-24-12-6-2-7-13-24)32(30(33)28(26)17-27)37-21-25-14-8-3-9-15-25/h1-16,28-32H,17-22H2/t28-,29-,30-,31+,32-/m0/s1
InChIKeyUSOVEOMMEIIDCZ-NRQMHRBESA-N
XLogP4.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one with MolForge

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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
(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
tert-butyl (2R,3S,4R,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 134972993
tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 135015651
(1S,2S,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one
CID 135019546
(1R,2R,3R,8aR,8bR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one
CID 135019552
(1R,2R,3S,8aR,8bR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one
CID 135019669
(1S,2S,8aS,8bS)-1,2-bis(phenylmethoxy)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one
CID 135019676
(1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 15981815
(5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11213263
[(1R,2R,3S,8R)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate
CID 11305648
[(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate
CID 11420043

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one?
The IUPAC name of (1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one (CID 135019673) is (1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one.
What is the SMILES notation for (1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one?
The canonical SMILES for (1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one is O=C1C=C2CN3[C@H]([C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3COCc3ccccc3)[C@H]2C1.
What is the InChIKey of (1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one?
The InChIKey is USOVEOMMEIIDCZ-NRQMHRBESA-N. The full InChI is InChI=1S/C32H33NO4/c34-27-16-26-18-33-29(22-35-19-23-10-4-1-5-11-23)31(36-20-24-12-6-2-7-13-24)32(30(33)28(26)17-27)37-21-25-14-8-3-9-15-25/h1-16,28-32H,17-22H2/t28-,29-,30-,31+,32-/m0/s1.
What are the key properties of (1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one?
(1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one has a molecular weight of 495.62 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,8aS,8bS)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8,8a,8b-hexahydro-1H-cyclopenta[a]pyrrolizin-7-one is sourced from PubChem (CID 135019673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).