(2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol

C24H33NO5 — CID 118411139

IUPAC(2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)C(O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H33NO5/c26-16-21-23(28)24(29)22(27)15-25(21)13-5-2-6-14-30-17-18-9-11-20(12-10-18)19-7-3-1-4-8-19/h1,3-4,7-12,21-24,26-29H,2,5-6,13-17H2/t21-,22-,23+,24?/m0/s1
InChIKeyIYBACZJBAZUVGN-CYZFVCCVSA-N
MW415.53 g/mol
LogP1.80
Rot. Bonds10

About (2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol

(2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol (PubChem CID 118411139) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is (2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
PubChem CID118411139
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name(2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)C(O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H33NO5/c26-16-21-23(28)24(29)22(27)15-25(21)13-5-2-6-14-30-17-18-9-11-20(12-10-18)19-7-3-1-4-8-19/h1,3-4,7-12,21-24,26-29H,2,5-6,13-17H2/t21-,22-,23+,24?/m0/s1
InChIKeyIYBACZJBAZUVGN-CYZFVCCVSA-N
XLogP1.80
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.80
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

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118719902
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118720306
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-pyrimidin-5-ylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118719917
2-(hydroxymethyl)-1-[5-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 123502349
(2S,3R,4R,5S)-1-[5-[[2-(fluoromethyl)-4-phenylphenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118411092
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118411149
(2R,3S,4R,5S)-1-[5-[(3-fluoro-4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol;bis((2R,3S,4R,5S)-2-(hydroxymethyl)-1-[5-[(2-methyl-4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol);(2R,3S,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(3-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 161473794
2-(hydroxymethyl)-1-[(4-phenylphenyl)methyl]piperidine-3,4,5-triol
CID 12852784
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(2-methyl-4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol;(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(2-methyl-4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3-methyl-4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol;(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3-methyl-4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(3-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]pentyl]piperidine-3,4,5-triol;methane
CID 159251998
(2R,3R,4S,5R)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol
CID 132608579
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol
CID 166625089
(2R,3R,4R)-2-(hydroxymethyl)-4-phenylmethoxy-1-(2-phenylmethoxyethyl)pyrrolidin-3-ol
CID 53230988

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol (CID 118411139) is (2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)C(O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol?
The InChIKey is IYBACZJBAZUVGN-CYZFVCCVSA-N. The full InChI is InChI=1S/C24H33NO5/c26-16-21-23(28)24(29)22(27)15-25(21)13-5-2-6-14-30-17-18-9-11-20(12-10-18)19-7-3-1-4-8-19/h1,3-4,7-12,21-24,26-29H,2,5-6,13-17H2/t21-,22-,23+,24?/m0/s1.
What are the key properties of (2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol?
(2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol has a molecular weight of 415.53 g/mol, XLogP of 1.80, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol is sourced from PubChem (CID 118411139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).