(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol

C22H39NO5 — CID 135302995

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol
SMILESCC1C=C2CCC(CC2)C(COCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)C1
InChIInChI=1S/C22H39NO5/c1-15-10-16-4-6-17(7-5-16)18(11-15)14-28-9-3-2-8-23-12-20(25)22(27)21(26)19(23)13-24/h10,15,17-22,24-27H,2-9,11-14H2,1H3/b16-10-/t15?,17?,18?,19-,20+,21-,22-/m1/s1
InChIKeyPXWBCGWWIANEGN-SZSABDJTSA-N
MW397.56 g/mol
LogP1.32
Rot. Bonds8

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol (PubChem CID 135302995) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol
PubChem CID135302995
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol
SMILESCC1C=C2CCC(CC2)C(COCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)C1
InChIInChI=1S/C22H39NO5/c1-15-10-16-4-6-17(7-5-16)18(11-15)14-28-9-3-2-8-23-12-20(25)22(27)21(26)19(23)13-24/h10,15,17-22,24-27H,2-9,11-14H2,1H3/b16-10-/t15?,17?,18?,19-,20+,21-,22-/m1/s1
InChIKeyPXWBCGWWIANEGN-SZSABDJTSA-N
XLogP1.32
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol (CID 135302995) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol is CC1C=C2CCC(CC2)C(COCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)C1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol?
The InChIKey is PXWBCGWWIANEGN-SZSABDJTSA-N. The full InChI is InChI=1S/C22H39NO5/c1-15-10-16-4-6-17(7-5-16)18(11-15)14-28-9-3-2-8-23-12-20(25)22(27)21(26)19(23)13-24/h10,15,17-22,24-27H,2-9,11-14H2,1H3/b16-10-/t15?,17?,18?,19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol has a molecular weight of 397.56 g/mol, XLogP of 1.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol is sourced from PubChem (CID 135302995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).