6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

C13H23NO8 — CID 14678632

IUPAC6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESOCC1=CC(NC2COC(CO)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C13H23NO8/c15-2-5-1-6(10(18)13(21)9(5)17)14-7-4-22-8(3-16)12(20)11(7)19/h1,6-21H,2-4H2
InChIKeyOCTNNXHKAOLDJL-UHFFFAOYSA-N
MW321.33 g/mol
LogP-4.56
Rot. Bonds4

About 6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 14678632) has the molecular formula C13H23NO8 and a molecular weight of 321.33 g/mol. Its IUPAC name is 6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID14678632
Molecular FormulaC13H23NO8
Molecular Weight321.33 g/mol
Exact Mass321.14
IUPAC Name6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESOCC1=CC(NC2COC(CO)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C13H23NO8/c15-2-5-1-6(10(18)13(21)9(5)17)14-7-4-22-8(3-16)12(20)11(7)19/h1,6-21H,2-4H2
InChIKeyOCTNNXHKAOLDJL-UHFFFAOYSA-N
XLogP-4.56
TPSA162.87 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.33
LogP ≤ 5-4.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol with MolForge

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Related Compounds

N-octyl-4-epi-beta-valienamine
CID 10039700
N-Octyl-beta-valienamine
CID 9817381
Methyl 4,6-dideoxy-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-alpha-D-glucopyranoside
CID 70682078
Sapienic acid (SpA)
CID 102385119
(1S,2S,3R,6S)-6-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 70684192
6-(2-Hydroxy-1-hydroxymethyl-ethylamino)-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol
CID 118718371
Acarviosine
CID 3083346
(1S,2S,3S,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
CID 11359212
(1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 53386869
(1S,2S,3R,6S)-6-[[(2R,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 53386870
(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
CID 54764418
(1S,2S,3R,6S)-6-[[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 70692640

Frequently Asked Questions

What is the IUPAC name of 6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of 6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 14678632) is 6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for 6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for 6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is OCC1=CC(NC2COC(CO)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is OCTNNXHKAOLDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO8/c15-2-5-1-6(10(18)13(21)9(5)17)14-7-4-22-8(3-16)12(20)11(7)19/h1,6-21H,2-4H2.
What are the key properties of 6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 321.33 g/mol, XLogP of -4.56, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 14678632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).