(1S,8S,8aR)-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-1,2,3,5,8,8a-hexahydroindolizine

C18H25NO4 — CID 46845713

IUPAC(1S,8S,8aR)-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-1,2,3,5,8,8a-hexahydroindolizine
SMILESCOCO[C@H]1C=CCN2CC[C@H](OCc3ccc(OC)cc3)[C@H]12
InChIInChI=1S/C18H25NO4/c1-20-13-23-16-4-3-10-19-11-9-17(18(16)19)22-12-14-5-7-15(21-2)8-6-14/h3-8,16-18H,9-13H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyZLQFKDOUOGGXLH-BZSNNMDCSA-N
MW319.40 g/mol
LogP2.21
Rot. Bonds7

About (1S,8S,8aR)-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-1,2,3,5,8,8a-hexahydroindolizine

(1S,8S,8aR)-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-1,2,3,5,8,8a-hexahydroindolizine (PubChem CID 46845713) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (1S,8S,8aR)-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-1,2,3,5,8,8a-hexahydroindolizine.

Molecular Properties

Compound Name(1S,8S,8aR)-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-1,2,3,5,8,8a-hexahydroindolizine
PubChem CID46845713
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(1S,8S,8aR)-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-1,2,3,5,8,8a-hexahydroindolizine
SMILESCOCO[C@H]1C=CCN2CC[C@H](OCc3ccc(OC)cc3)[C@H]12
InChIInChI=1S/C18H25NO4/c1-20-13-23-16-4-3-10-19-11-9-17(18(16)19)22-12-14-5-7-15(21-2)8-6-14/h3-8,16-18H,9-13H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyZLQFKDOUOGGXLH-BZSNNMDCSA-N
XLogP2.21
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
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CID 16736135
(2S)-1-[2-(4-methoxyphenyl)ethyl]-2-(phenylmethoxymethyl)pyrrolidine
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cis-2-(4-Methoxyphenyl)-3,4-dimethyl-5-phenyl-oxazolidine
CID 600953
1-((2-(4-Methoxyphenyl)-1,3-dioxolan-4-yl)methyl)piperidine
CID 2828534
(2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine
CID 11727108
7-[2-[2-(3,4-Dimethoxyphenyl)ethoxy]cyclohexyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 71123867
(3S)-3-[4-(dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine
CID 134521043
3-[4-(Dimethoxymethyl)-3,5-difluorophenoxy]-1-(3-fluoropropyl)pyrrolidine
CID 134521046
(2s,4s,5s)-2-(p-Methoxyphenyl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine
CID 904925
(2s,4s,5r)-2-(4-Methoxyphenyl)-3,4-dimethyl-5-phenyloxazolidine
CID 10469056

Frequently Asked Questions

What is the IUPAC name of (1S,8S,8aR)-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-1,2,3,5,8,8a-hexahydroindolizine?
The IUPAC name of (1S,8S,8aR)-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-1,2,3,5,8,8a-hexahydroindolizine (CID 46845713) is (1S,8S,8aR)-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-1,2,3,5,8,8a-hexahydroindolizine.
What is the SMILES notation for (1S,8S,8aR)-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-1,2,3,5,8,8a-hexahydroindolizine?
The canonical SMILES for (1S,8S,8aR)-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-1,2,3,5,8,8a-hexahydroindolizine is COCO[C@H]1C=CCN2CC[C@H](OCc3ccc(OC)cc3)[C@H]12.
What is the InChIKey of (1S,8S,8aR)-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-1,2,3,5,8,8a-hexahydroindolizine?
The InChIKey is ZLQFKDOUOGGXLH-BZSNNMDCSA-N. The full InChI is InChI=1S/C18H25NO4/c1-20-13-23-16-4-3-10-19-11-9-17(18(16)19)22-12-14-5-7-15(21-2)8-6-14/h3-8,16-18H,9-13H2,1-2H3/t16-,17-,18-/m0/s1.
What are the key properties of (1S,8S,8aR)-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-1,2,3,5,8,8a-hexahydroindolizine?
(1S,8S,8aR)-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-1,2,3,5,8,8a-hexahydroindolizine has a molecular weight of 319.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,8aR)-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-1,2,3,5,8,8a-hexahydroindolizine is sourced from PubChem (CID 46845713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).