(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2R)-2-methylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol

C19H37NO5 — CID 52936275

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2R)-2-methylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol
SMILESC[C@@H]1CCCCC1OCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C19H37NO5/c1-14-8-4-5-9-17(14)25-11-7-3-2-6-10-20-12-16(22)19(24)18(23)15(20)13-21/h14-19,21-24H,2-13H2,1H3/t14-,15-,16+,17?,18-,19-/m1/s1
InChIKeyWZFVMZSWZPZXLM-SVVWJLDDSA-N
MW359.51 g/mol
LogP0.90
Rot. Bonds9

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2R)-2-methylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2R)-2-methylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol (PubChem CID 52936275) has the molecular formula C19H37NO5 and a molecular weight of 359.51 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2R)-2-methylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2R)-2-methylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol
PubChem CID52936275
Molecular FormulaC19H37NO5
Molecular Weight359.51 g/mol
Exact Mass359.27
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2R)-2-methylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol
SMILESC[C@@H]1CCCCC1OCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C19H37NO5/c1-14-8-4-5-9-17(14)25-11-7-3-2-6-10-20-12-16(22)19(24)18(23)15(20)13-21/h14-19,21-24H,2-13H2,1H3/t14-,15-,16+,17?,18-,19-/m1/s1
InChIKeyWZFVMZSWZPZXLM-SVVWJLDDSA-N
XLogP0.90
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 50.90
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2R)-2-methylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2R)-2-methylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol (CID 52936275) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2R)-2-methylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2R)-2-methylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2R)-2-methylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol is C[C@@H]1CCCCC1OCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2R)-2-methylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol?
The InChIKey is WZFVMZSWZPZXLM-SVVWJLDDSA-N. The full InChI is InChI=1S/C19H37NO5/c1-14-8-4-5-9-17(14)25-11-7-3-2-6-10-20-12-16(22)19(24)18(23)15(20)13-21/h14-19,21-24H,2-13H2,1H3/t14-,15-,16+,17?,18-,19-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2R)-2-methylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(2R)-2-methylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol has a molecular weight of 359.51 g/mol, XLogP of 0.90, 9 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-[6-[(2R)-2-methylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol is sourced from PubChem (CID 52936275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).