(3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol

C15H27NO3 — CID 157039781

IUPAC(3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol
SMILESC=CC1CCC(CN2C[C@H](O)C(O)C[C@@H]2CO)CC1
InChIInChI=1S/C15H27NO3/c1-2-11-3-5-12(6-4-11)8-16-9-15(19)14(18)7-13(16)10-17/h2,11-15,17-19H,1,3-10H2/t11?,12?,13-,14?,15+/m1/s1
InChIKeyZZAQZMMVWVSTLQ-CVJJFLFCSA-N
MW269.38 g/mol
LogP0.77
Rot. Bonds4

About (3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol

(3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol (PubChem CID 157039781) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is (3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol
PubChem CID157039781
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name(3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol
SMILESC=CC1CCC(CN2C[C@H](O)C(O)C[C@@H]2CO)CC1
InChIInChI=1S/C15H27NO3/c1-2-11-3-5-12(6-4-11)8-16-9-15(19)14(18)7-13(16)10-17/h2,11-15,17-19H,1,3-10H2/t11?,12?,13-,14?,15+/m1/s1
InChIKeyZZAQZMMVWVSTLQ-CVJJFLFCSA-N
XLogP0.77
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R,6R)-1-(cyclohex-3-en-1-ylmethyl)-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol
CID 140357778
(2R,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol
CID 155286460
1-[(4-Ethenylcyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol
CID 155721040
1-[(4-Ethenylcyclohexyl)methyl]piperidine-3,4,5-triol
CID 157039022
1-[(4-Ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039390
(3S,6R)-1-(cyclohexylmethyl)-6-(hydroxymethyl)piperidine-3,4-diol
CID 157039418
1-[(4-Ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidin-4-ol
CID 157039421
(3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol
CID 157039808
(2R,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 166828358
(2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 166828361
(3R,5S)-1-[(4-ethenylcyclohexyl)methyl]piperidine-3,4,5-triol
CID 166834250
(2S,3S,4S,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 168152294

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The IUPAC name of (3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol (CID 157039781) is (3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol.
What is the SMILES notation for (3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The canonical SMILES for (3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol is C=CC1CCC(CN2C[C@H](O)C(O)C[C@@H]2CO)CC1.
What is the InChIKey of (3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The InChIKey is ZZAQZMMVWVSTLQ-CVJJFLFCSA-N. The full InChI is InChI=1S/C15H27NO3/c1-2-11-3-5-12(6-4-11)8-16-9-15(19)14(18)7-13(16)10-17/h2,11-15,17-19H,1,3-10H2/t11?,12?,13-,14?,15+/m1/s1.
What are the key properties of (3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol?
(3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol has a molecular weight of 269.38 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol is sourced from PubChem (CID 157039781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).