(3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol

C8H18O4 — CID 163034122

IUPAC(3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol
SMILESC[C@H](O)C[C@@](O)(CO)C(C)(C)O
InChIInChI=1S/C8H18O4/c1-6(10)4-8(12,5-9)7(2,3)11/h6,9-12H,4-5H2,1-3H3/t6-,8+/m0/s1
InChIKeyJQANTEBQUAHHPL-POYBYMJQSA-N
MW178.23 g/mol
LogP-0.75
Rot. Bonds4

About (3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol

(3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol (PubChem CID 163034122) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is (3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol.

Molecular Properties

Compound Name(3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol
PubChem CID163034122
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name(3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol
SMILESC[C@H](O)C[C@@](O)(CO)C(C)(C)O
InChIInChI=1S/C8H18O4/c1-6(10)4-8(12,5-9)7(2,3)11/h6,9-12H,4-5H2,1-3H3/t6-,8+/m0/s1
InChIKeyJQANTEBQUAHHPL-POYBYMJQSA-N
XLogP-0.75
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol?
The IUPAC name of (3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol (CID 163034122) is (3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol.
What is the SMILES notation for (3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol?
The canonical SMILES for (3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol is C[C@H](O)C[C@@](O)(CO)C(C)(C)O.
What is the InChIKey of (3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol?
The InChIKey is JQANTEBQUAHHPL-POYBYMJQSA-N. The full InChI is InChI=1S/C8H18O4/c1-6(10)4-8(12,5-9)7(2,3)11/h6,9-12H,4-5H2,1-3H3/t6-,8+/m0/s1.
What are the key properties of (3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol?
(3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol has a molecular weight of 178.23 g/mol, XLogP of -0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol is sourced from PubChem (CID 163034122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).