(1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine

C31H37NO3 — CID 46703734

IUPAC(1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESC[C@H]1CCC[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)N12
InChIInChI=1S/C31H37NO3/c1-24-12-11-19-28-30(34-21-26-15-7-3-8-16-26)31(35-22-27-17-9-4-10-18-27)29(32(24)28)23-33-20-25-13-5-2-6-14-25/h2-10,13-18,24,28-31H,11-12,19-23H2,1H3/t24-,28-,29-,30-,31+/m0/s1
InChIKeyXEYYOUUPLHOWEC-JVNIQAMJSA-N
MW471.64 g/mol
LogP6.00
Rot. Bonds10

About (1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine

(1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 46703734) has the molecular formula C31H37NO3 and a molecular weight of 471.64 g/mol. Its IUPAC name is (1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name(1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID46703734
Molecular FormulaC31H37NO3
Molecular Weight471.64 g/mol
Exact Mass471.28
IUPAC Name(1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESC[C@H]1CCC[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)N12
InChIInChI=1S/C31H37NO3/c1-24-12-11-19-28-30(34-21-26-15-7-3-8-16-26)31(35-22-27-17-9-4-10-18-27)29(32(24)28)23-33-20-25-13-5-2-6-14-25/h2-10,13-18,24,28-31H,11-12,19-23H2,1H3/t24-,28-,29-,30-,31+/m0/s1
InChIKeyXEYYOUUPLHOWEC-JVNIQAMJSA-N
XLogP6.00
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980
(1R,2R,3R,8S,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol
CID 10528478
[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 11092599
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
CID 18426108
(1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one
CID 71484239
[(1S,5R,6R,7R,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-dimethyl-phenylsilane
CID 57325871
methyl (2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018494
methyl (2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 101233499
methyl 4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018378
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 166975544
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CID 122363134

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of (1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 46703734) is (1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for (1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for (1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine is C[C@H]1CCC[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)N12.
What is the InChIKey of (1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is XEYYOUUPLHOWEC-JVNIQAMJSA-N. The full InChI is InChI=1S/C31H37NO3/c1-24-12-11-19-28-30(34-21-26-15-7-3-8-16-26)31(35-22-27-17-9-4-10-18-27)29(32(24)28)23-33-20-25-13-5-2-6-14-25/h2-10,13-18,24,28-31H,11-12,19-23H2,1H3/t24-,28-,29-,30-,31+/m0/s1.
What are the key properties of (1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
(1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 471.64 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 46703734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).