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

C7H13NO4 — CID 13036926

IUPAC(1S,2R,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESN[C@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7+/m0/s1
InChIKeyXPHOBMULWMGEBA-BNHYGAARSA-N
MW175.18 g/mol
LogP-2.67
Rot. Bonds1

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

(1S,2R,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 13036926) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is (1S,2R,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2R,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID13036926
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(1S,2R,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESN[C@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7+/m0/s1
InChIKeyXPHOBMULWMGEBA-BNHYGAARSA-N
XLogP-2.67
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-2.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol with MolForge

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Related Compounds

Valienamine
CID 193758
N-octyl-4-epi-beta-valienamine
CID 10039700
N-Octyl-beta-valienamine
CID 9817381
Sapienic acid (SpA)
CID 102385119
6-Aminocyclohex-4-ene-1,2,3-triol
CID 12303821
6-(2-Hydroxy-1-hydroxymethyl-ethylamino)-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol
CID 118718371
6-Amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 4197136
1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene
CID 5287612
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2R,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 13036926) is (1S,2R,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2R,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2R,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is N[C@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is XPHOBMULWMGEBA-BNHYGAARSA-N. The full InChI is InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7+/m0/s1.
What are the key properties of (1S,2R,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
(1S,2R,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 175.18 g/mol, XLogP of -2.67, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 13036926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).