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

C14H21F2NO3 — CID 157039396

IUPAC(3S,6R)-1-[2-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol
SMILESOC[C@H]1CC(O)[C@@H](O)CN1CCC1=C(F)CCC=C1F
InChIInChI=1S/C14H21F2NO3/c15-11-2-1-3-12(16)10(11)4-5-17-7-14(20)13(19)6-9(17)8-18/h2,9,13-14,18-20H,1,3-8H2/t9-,13?,14+/m1/s1
InChIKeyYNMWKVIUNQIMQA-XUXABGAHSA-N
MW289.32 g/mol
LogP1.04
Rot. Bonds4

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

(3S,6R)-1-[2-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol (PubChem CID 157039396) has the molecular formula C14H21F2NO3 and a molecular weight of 289.32 g/mol. Its IUPAC name is (3S,6R)-1-[2-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,6R)-1-[2-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol
PubChem CID157039396
Molecular FormulaC14H21F2NO3
Molecular Weight289.32 g/mol
Exact Mass289.15
IUPAC Name(3S,6R)-1-[2-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol
SMILESOC[C@H]1CC(O)[C@@H](O)CN1CCC1=C(F)CCC=C1F
InChIInChI=1S/C14H21F2NO3/c15-11-2-1-3-12(16)10(11)4-5-17-7-14(20)13(19)6-9(17)8-18/h2,9,13-14,18-20H,1,3-8H2/t9-,13?,14+/m1/s1
InChIKeyYNMWKVIUNQIMQA-XUXABGAHSA-N
XLogP1.04
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,6R)-1-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol
CID 157039953
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol
CID 162620780
(2R,3R,4R,5S)-1-[4-(cyclohexen-1-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 57574463
(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
(3S,6R)-1-[2-(2-chlorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol
CID 157039757
(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

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[2-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The IUPAC name of (3S,6R)-1-[2-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol (CID 157039396) is (3S,6R)-1-[2-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol.
What is the SMILES notation for (3S,6R)-1-[2-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The canonical SMILES for (3S,6R)-1-[2-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol is OC[C@H]1CC(O)[C@@H](O)CN1CCC1=C(F)CCC=C1F.
What is the InChIKey of (3S,6R)-1-[2-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The InChIKey is YNMWKVIUNQIMQA-XUXABGAHSA-N. The full InChI is InChI=1S/C14H21F2NO3/c15-11-2-1-3-12(16)10(11)4-5-17-7-14(20)13(19)6-9(17)8-18/h2,9,13-14,18-20H,1,3-8H2/t9-,13?,14+/m1/s1.
What are the key properties of (3S,6R)-1-[2-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol?
(3S,6R)-1-[2-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol has a molecular weight of 289.32 g/mol, XLogP of 1.04, 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-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol is sourced from PubChem (CID 157039396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).