(2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C17H27NO5 — CID 11461522

IUPAC(2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCCCOc1ccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)cc1
InChIInChI=1S/C17H27NO5/c1-2-3-8-23-13-6-4-12(5-7-13)9-18-10-15(20)17(22)16(21)14(18)11-19/h4-7,14-17,19-22H,2-3,8-11H2,1H3/t14-,15-,16+,17+/m0/s1
InChIKeyKRANEQWPXTUBEZ-MWDXBVQZSA-N
MW325.41 g/mol
LogP0.12
Rot. Bonds7

About (2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 11461522) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID11461522
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name(2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESCCCCOc1ccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)cc1
InChIInChI=1S/C17H27NO5/c1-2-3-8-23-13-6-4-12(5-7-13)9-18-10-15(20)17(22)16(21)14(18)11-19/h4-7,14-17,19-22H,2-3,8-11H2,1H3/t14-,15-,16+,17+/m0/s1
InChIKeyKRANEQWPXTUBEZ-MWDXBVQZSA-N
XLogP0.12
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperidine-3,4,5-triol
CID 72966586
(2R,3R,4R,5S)-1-benzyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 10131235
(3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol
CID 166834208
2-(hydroxymethyl)-1-[(4-phenylphenyl)methyl]piperidine-3,4,5-triol
CID 12852784
(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
(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
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
(2R,3R,4R,5S)-1-(1-deuteriobutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 54367336
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
[(2R)-1-[(4-decoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 162650307
(2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11952073
(3R,4R)-1-ethyl-2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
CID 71316559

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 11461522) is (2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is CCCCOc1ccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)cc1.
What is the InChIKey of (2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is KRANEQWPXTUBEZ-MWDXBVQZSA-N. The full InChI is InChI=1S/C17H27NO5/c1-2-3-8-23-13-6-4-12(5-7-13)9-18-10-15(20)17(22)16(21)14(18)11-19/h4-7,14-17,19-22H,2-3,8-11H2,1H3/t14-,15-,16+,17+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 325.41 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-1-[(4-butoxyphenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 11461522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).