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

C15H27NO4 — CID 166828361

IUPAC(2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESC=CC1CCC(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)CC1
InChIInChI=1S/C15H27NO4/c1-2-10-3-5-11(6-4-10)7-16-8-13(18)15(20)14(19)12(16)9-17/h2,10-15,17-20H,1,3-9H2/t10?,11?,12-,13-,14+,15+/m0/s1
InChIKeySWXLNPCUQIDMAR-PKQDEXFESA-N
MW285.38 g/mol
LogP-0.26
Rot. Bonds4

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

(2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 166828361) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID166828361
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name(2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESC=CC1CCC(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)CC1
InChIInChI=1S/C15H27NO4/c1-2-10-3-5-11(6-4-10)7-16-8-13(18)15(20)14(19)12(16)9-17/h2,10-15,17-20H,1,3-9H2/t10?,11?,12-,13-,14+,15+/m0/s1
InChIKeySWXLNPCUQIDMAR-PKQDEXFESA-N
XLogP-0.26
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 166828361) is (2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is C=CC1CCC(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-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is SWXLNPCUQIDMAR-PKQDEXFESA-N. The full InChI is InChI=1S/C15H27NO4/c1-2-10-3-5-11(6-4-10)7-16-8-13(18)15(20)14(19)12(16)9-17/h2,10-15,17-20H,1,3-9H2/t10?,11?,12-,13-,14+,15+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 285.38 g/mol, XLogP of -0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 166828361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).