(2S,6R)-4-(hydroxymethyl)-6-(2-methylpiperidin-1-yl)cyclohex-4-ene-1,2,3-triol

C13H23NO4 — CID 58618648

IUPAC(2S,6R)-4-(hydroxymethyl)-6-(2-methylpiperidin-1-yl)cyclohex-4-ene-1,2,3-triol
SMILESCC1CCCCN1[C@@H]1C=C(CO)C(O)[C@H](O)C1O
InChIInChI=1S/C13H23NO4/c1-8-4-2-3-5-14(8)10-6-9(7-15)11(16)13(18)12(10)17/h6,8,10-13,15-18H,2-5,7H2,1H3/t8?,10-,11?,12?,13+/m1/s1
InChIKeyKARSNNFCOVOPPT-BDAFETTDSA-N
MW257.33 g/mol
LogP-0.76
Rot. Bonds2

About (2S,6R)-4-(hydroxymethyl)-6-(2-methylpiperidin-1-yl)cyclohex-4-ene-1,2,3-triol

(2S,6R)-4-(hydroxymethyl)-6-(2-methylpiperidin-1-yl)cyclohex-4-ene-1,2,3-triol (PubChem CID 58618648) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S,6R)-4-(hydroxymethyl)-6-(2-methylpiperidin-1-yl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(2S,6R)-4-(hydroxymethyl)-6-(2-methylpiperidin-1-yl)cyclohex-4-ene-1,2,3-triol
PubChem CID58618648
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2S,6R)-4-(hydroxymethyl)-6-(2-methylpiperidin-1-yl)cyclohex-4-ene-1,2,3-triol
SMILESCC1CCCCN1[C@@H]1C=C(CO)C(O)[C@H](O)C1O
InChIInChI=1S/C13H23NO4/c1-8-4-2-3-5-14(8)10-6-9(7-15)11(16)13(18)12(10)17/h6,8,10-13,15-18H,2-5,7H2,1H3/t8?,10-,11?,12?,13+/m1/s1
InChIKeyKARSNNFCOVOPPT-BDAFETTDSA-N
XLogP-0.76
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-octyl-4-epi-beta-valienamine
CID 10039700
N-Octyl-beta-valienamine
CID 9817381
Sapienic acid (SpA)
CID 102385119
6-(2-Hydroxy-1-hydroxymethyl-ethylamino)-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol
CID 118718371
(1S,2S,3S,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
CID 11359212
(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
CID 54764418
(1R,3S,6R)-4-Hydroxymethyl-6-octylamino-cyclohex-4-ene-1,2,3-triol
CID 21021619
(1R,3S,6R)-6-Decylamino-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol
CID 21021733
(1R,3S,6R)-4-Hydroxymethyl-6-octadecylamino-cyclohex-4-ene-1,2,3-triol
CID 44384023
(1R,3S,6R)-6-Hexylamino-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol
CID 44384057
(1R,3S,6R)-4-Hydroxymethyl-6-tetradecylamino-cyclohex-4-ene-1,2,3-triol
CID 44384078
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(Z)-non-6-enyl]piperidine-3,4,5-triol
CID 60170434

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(hydroxymethyl)-6-(2-methylpiperidin-1-yl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (2S,6R)-4-(hydroxymethyl)-6-(2-methylpiperidin-1-yl)cyclohex-4-ene-1,2,3-triol (CID 58618648) is (2S,6R)-4-(hydroxymethyl)-6-(2-methylpiperidin-1-yl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (2S,6R)-4-(hydroxymethyl)-6-(2-methylpiperidin-1-yl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (2S,6R)-4-(hydroxymethyl)-6-(2-methylpiperidin-1-yl)cyclohex-4-ene-1,2,3-triol is CC1CCCCN1[C@@H]1C=C(CO)C(O)[C@H](O)C1O.
What is the InChIKey of (2S,6R)-4-(hydroxymethyl)-6-(2-methylpiperidin-1-yl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is KARSNNFCOVOPPT-BDAFETTDSA-N. The full InChI is InChI=1S/C13H23NO4/c1-8-4-2-3-5-14(8)10-6-9(7-15)11(16)13(18)12(10)17/h6,8,10-13,15-18H,2-5,7H2,1H3/t8?,10-,11?,12?,13+/m1/s1.
What are the key properties of (2S,6R)-4-(hydroxymethyl)-6-(2-methylpiperidin-1-yl)cyclohex-4-ene-1,2,3-triol?
(2S,6R)-4-(hydroxymethyl)-6-(2-methylpiperidin-1-yl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 257.33 g/mol, XLogP of -0.76, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(hydroxymethyl)-6-(2-methylpiperidin-1-yl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 58618648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).