(3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol

C14H22ClNO3 — CID 157039757

IUPAC(3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol
SMILESOC[C@H]1CC(O)[C@@H](O)CN1CCC1=C(Cl)CCC=C1
InChIInChI=1S/C14H22ClNO3/c15-12-4-2-1-3-10(12)5-6-16-8-14(19)13(18)7-11(16)9-17/h1,3,11,13-14,17-19H,2,4-9H2/t11-,13?,14+/m1/s1
InChIKeyWEBWZRCYEZJFHC-VFXSIBAZSA-N
MW287.79 g/mol
LogP1.01
Rot. Bonds4

About (3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol

(3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol (PubChem CID 157039757) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is (3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol
PubChem CID157039757
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name(3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol
SMILESOC[C@H]1CC(O)[C@@H](O)CN1CCC1=C(Cl)CCC=C1
InChIInChI=1S/C14H22ClNO3/c15-12-4-2-1-3-10(12)5-6-16-8-14(19)13(18)7-11(16)9-17/h1,3,11,13-14,17-19H,2,4-9H2/t11-,13?,14+/m1/s1
InChIKeyWEBWZRCYEZJFHC-VFXSIBAZSA-N
XLogP1.01
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol with MolForge

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Related Compounds

(3S,6R)-1-[2-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol
CID 157039396
(3S,6R)-1-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol
CID 157039953
(3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol
CID 157039471
1-(2-Cyclohexa-1,5-dien-1-ylethyl)-2-(hydroxymethyl)piperidin-4-ol
CID 157039507
(3S,6R)-1-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-(hydroxymethyl)piperidine-3,4-diol
CID 157039699
(3S,6R)-6-(hydroxymethyl)-1-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]piperidine-3,4-diol
CID 157039749
1-[(4Z)-4-ethenylhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol
CID 157039783
(3S,6R)-1-(2-cyclohexa-1,5-dien-1-ylethyl)-6-(hydroxymethyl)piperidine-3,4-diol
CID 157039821
(3S,6R)-1-(2-cyclohexa-1,5-dien-1-ylpropyl)-6-(hydroxymethyl)piperidine-3,4-diol
CID 157039918
(3S,4S,6R)-6-(hydroxymethyl)-4-methoxy-1-[(4E)-4-methylhepta-4,6-dienyl]piperidin-3-ol
CID 169926413
(2R,3R,4R,5S)-1-[(4,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-2-methylpiperidine-3,4,5-triol
CID 176172025

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The IUPAC name of (3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol (CID 157039757) is (3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol.
What is the SMILES notation for (3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The canonical SMILES for (3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol is OC[C@H]1CC(O)[C@@H](O)CN1CCC1=C(Cl)CCC=C1.
What is the InChIKey of (3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The InChIKey is WEBWZRCYEZJFHC-VFXSIBAZSA-N. The full InChI is InChI=1S/C14H22ClNO3/c15-12-4-2-1-3-10(12)5-6-16-8-14(19)13(18)7-11(16)9-17/h1,3,11,13-14,17-19H,2,4-9H2/t11-,13?,14+/m1/s1.
What are the key properties of (3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol?
(3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol has a molecular weight of 287.79 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol is sourced from PubChem (CID 157039757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).