4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol

C8H17NO4 — CID 59945574

IUPAC4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol
SMILESCNC1CC(CO)C(O)C(O)C1O
InChIInChI=1S/C8H17NO4/c1-9-5-2-4(3-10)6(11)8(13)7(5)12/h4-13H,2-3H2,1H3
InChIKeyAXFMIKFGKQPGBB-UHFFFAOYSA-N
MW191.23 g/mol
LogP-2.33
Rot. Bonds2

About 4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol

4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol (PubChem CID 59945574) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol
PubChem CID59945574
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol
SMILESCNC1CC(CO)C(O)C(O)C1O
InChIInChI=1S/C8H17NO4/c1-9-5-2-4(3-10)6(11)8(13)7(5)12/h4-13H,2-3H2,1H3
InChIKeyAXFMIKFGKQPGBB-UHFFFAOYSA-N
XLogP-2.33
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-2.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]acetamide
CID 92534288
(1S,3R,4R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 176819979
(1S,2S,3S,4S,5R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11332802
(2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 89082502
(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 159801457
(1R,2S,3R,5R)-3-(cyclobutylamino)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 75529441
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylamino]cyclopentane-1,2-diol
CID 162476727
(1S,2S,3R,4R)-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CID 10920662
(1R,2S,3R,4R,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 10397334
[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium
CID 40566342
(1R,2S,3S,4R,6R)-4-(2-ethylanilino)-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 59867302
(1R,2S,3S,5S)-3-amino-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 171920949

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol?
The IUPAC name of 4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol (CID 59945574) is 4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol.
What is the SMILES notation for 4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol?
The canonical SMILES for 4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol is CNC1CC(CO)C(O)C(O)C1O.
What is the InChIKey of 4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol?
The InChIKey is AXFMIKFGKQPGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-9-5-2-4(3-10)6(11)8(13)7(5)12/h4-13H,2-3H2,1H3.
What are the key properties of 4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol?
4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol has a molecular weight of 191.23 g/mol, XLogP of -2.33, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol is sourced from PubChem (CID 59945574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).