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

C8H16O4 — CID 89082502

IUPAC(2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
SMILESC[C@H]1CC(CO)[C@H](O)[C@H](O)C1O
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-ZDNZXPBRSA-N
MW176.21 g/mol
LogP-1.28
Rot. Bonds1

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

(2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol (PubChem CID 89082502) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is (2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
PubChem CID89082502
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name(2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
SMILESC[C@H]1CC(CO)[C@H](O)[C@H](O)C1O
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-ZDNZXPBRSA-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

4-(2-Hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 186702
(1S,2S,4R,5S)-5-methylcyclohexane-1,2,4-triol
CID 25227585
Ampelomin D
CID 25243399
Ampelomin E
CID 25243462
(1R,2S,4S,5S)-5-methylcyclohexane-1,2,4-triol
CID 25243463
(1S,2S,4S)-p-menthane-1,2,4-triol
CID 5326310
Laminitol
CID 244581
p-Menthane-1,2,3-triol
CID 539044
4-(1,2-Dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 110677
(1S,2R,3R,4R)-1-methyl-4-propan-2-ylcyclohexane-1,2,3,4-tetrol
CID 10512390
Rel-(1r,2s,3r,4r,6s)p-menthane-1,2,3,6-tetrol
CID 11542987
(1R,2R,4S)-4-(1-Hydroxy-1-methylethyl)-1-methyl-1,2-cyclohexanediol
CID 21593213

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol?
The IUPAC name of (2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol (CID 89082502) is (2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol.
What is the SMILES notation for (2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol?
The canonical SMILES for (2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol is C[C@H]1CC(CO)[C@H](O)[C@H](O)C1O.
What is the InChIKey of (2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol?
The InChIKey is NJVPONGVWKQTIO-ZDNZXPBRSA-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 (2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol?
(2R,3S,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 (2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol is sourced from PubChem (CID 89082502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).