(3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol

C17H27NO4 — CID 166834208

IUPAC(3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol
SMILESCCCCCOc1ccc(CN2C[C@@H](O)C(O)[C@@H](O)C2)cc1
InChIInChI=1S/C17H27NO4/c1-2-3-4-9-22-14-7-5-13(6-8-14)10-18-11-15(19)17(21)16(20)12-18/h5-8,15-17,19-21H,2-4,9-12H2,1H3/t15-,16+,17?
InChIKeyDJCLPMMAKUKRJX-SJPCQFCGSA-N
MW309.41 g/mol
LogP1.15
Rot. Bonds7

About (3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol

(3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol (PubChem CID 166834208) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol
PubChem CID166834208
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol
SMILESCCCCCOc1ccc(CN2C[C@@H](O)C(O)[C@@H](O)C2)cc1
InChIInChI=1S/C17H27NO4/c1-2-3-4-9-22-14-7-5-13(6-8-14)10-18-11-15(19)17(21)16(20)12-18/h5-8,15-17,19-21H,2-4,9-12H2,1H3/t15-,16+,17?
InChIKeyDJCLPMMAKUKRJX-SJPCQFCGSA-N
XLogP1.15
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride
CID 90664291
(2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11461522
1-methyl-4-[(4-pentoxyphenyl)methyl]piperazine
CID 112798089
(3S,5R)-1-[(4-butoxy-2,6-difluorophenyl)methyl]piperidine-3,4,5-triol
CID 166834298
1-[(4-butoxyphenyl)methyl]-N-methylazetidine-3-carboxamide;ethene
CID 176930441
1-[(4-ethylphenyl)methyl]pyrrolidine-3,4-diol
CID 106672342
1,4-dipentoxybenzene
CID 18314717
1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 112798075
(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 9147382
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-(chloromethyl)-4-octadecoxybenzene
CID 11463563

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol?
The IUPAC name of (3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol (CID 166834208) is (3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol?
The canonical SMILES for (3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol is CCCCCOc1ccc(CN2C[C@@H](O)C(O)[C@@H](O)C2)cc1.
What is the InChIKey of (3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol?
The InChIKey is DJCLPMMAKUKRJX-SJPCQFCGSA-N. The full InChI is InChI=1S/C17H27NO4/c1-2-3-4-9-22-14-7-5-13(6-8-14)10-18-11-15(19)17(21)16(20)12-18/h5-8,15-17,19-21H,2-4,9-12H2,1H3/t15-,16+,17?.
What are the key properties of (3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol?
(3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol has a molecular weight of 309.41 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166834208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).