(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

C30H35NO4 — CID 135013335

IUPAC(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
SMILESC[C@H]1CC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)[N@@+]21[O-]
InChIInChI=1S/C30H35NO4/c1-23-17-18-27-29(34-20-25-13-7-3-8-14-25)30(35-21-26-15-9-4-10-16-26)28(31(23,27)32)22-33-19-24-11-5-2-6-12-24/h2-16,23,27-30H,17-22H2,1H3/t23-,27+,28+,29+,30+,31-/m0/s1
InChIKeyOQTIERRRTPNORN-SPJBSYPASA-N
MW473.61 g/mol
LogP5.62
Rot. Bonds10

About (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

(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 (PubChem CID 135013335) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135013335
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name(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
SMILESC[C@H]1CC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)[N@@+]21[O-]
InChIInChI=1S/C30H35NO4/c1-23-17-18-27-29(34-20-25-13-7-3-8-14-25)30(35-21-26-15-9-4-10-16-26)28(31(23,27)32)22-33-19-24-11-5-2-6-12-24/h2-16,23,27-30H,17-22H2,1H3/t23-,27+,28+,29+,30+,31-/m0/s1
InChIKeyOQTIERRRTPNORN-SPJBSYPASA-N
XLogP5.62
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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CID 10624835
(1R,2R,3S,8R,10R,11S,12R)-3-[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane
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CID 24873902
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)[N@@+]21[O-].
What is the InChIKey of (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?
The InChIKey is OQTIERRRTPNORN-SPJBSYPASA-N. The full InChI is InChI=1S/C30H35NO4/c1-23-17-18-27-29(34-20-25-13-7-3-8-14-25)30(35-21-26-15-9-4-10-16-26)28(31(23,27)32)22-33-19-24-11-5-2-6-12-24/h2-16,23,27-30H,17-22H2,1H3/t23-,27+,28+,29+,30+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.61 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135013335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).