(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol

C8H16O4 — CID 159801457

IUPAC(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
SMILESC[C@H]1C[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H16O4/c1-4-2-5(3-9)7(11)8(12)6(4)10/h4-12H,2-3H2,1H3/t4-,5+,6+,7+,8-/m0/s1
InChIKeyNJVPONGVWKQTIO-WCMLQCRESA-N
MW176.21 g/mol
LogP-1.28
Rot. Bonds1

About (1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol

(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol (PubChem CID 159801457) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is (1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
PubChem CID159801457
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
SMILESC[C@H]1C[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H16O4/c1-4-2-5(3-9)7(11)8(12)6(4)10/h4-12H,2-3H2,1H3/t4-,5+,6+,7+,8-/m0/s1
InChIKeyNJVPONGVWKQTIO-WCMLQCRESA-N
XLogP-1.28
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 89082502
(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
actinium;5-(hydroxymethyl)-3-methylcyclohexane-1,2,4-triol
CID 59933789
(1S,2S,3R,4R)-4-(hydroxymethyl)cyclopentane-1,2,3-triol
CID 10920662
[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]azanium
CID 40566342
(1R,2S,3R,4R,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 10397334
[(1S,2S)-2-methylcyclopropyl]methanol
CID 7869082
trans-(4R,6R)-3-azido-6-(hydroxymethyl)-4-methylcyclohexane-1,2-diol
CID 59974124
4-(hydroxymethyl)-6-(methylamino)cyclohexane-1,2,3-triol
CID 59945574
(1R,2S,3S,5S)-3-amino-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 171920949
(1R,2R,3S,5S)-3-amino-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 18651921

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol (CID 159801457) is (1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol is C[C@H]1C[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol?
The InChIKey is NJVPONGVWKQTIO-WCMLQCRESA-N. The full InChI is InChI=1S/C8H16O4/c1-4-2-5(3-9)7(11)8(12)6(4)10/h4-12H,2-3H2,1H3/t4-,5+,6+,7+,8-/m0/s1.
What are the key properties of (1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol?
(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol has a molecular weight of 176.21 g/mol, XLogP of -1.28, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol is sourced from PubChem (CID 159801457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).