(2R,4S)-5,5-dimethylhexane-1,2,4-triol

C8H18O3 — CID 102001299

IUPAC(2R,4S)-5,5-dimethylhexane-1,2,4-triol
SMILESCC(C)(C)[C@@H](O)C[C@@H](O)CO
InChIInChI=1S/C8H18O3/c1-8(2,3)7(11)4-6(10)5-9/h6-7,9-11H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyQLSOOCKESYOANY-RQJHMYQMSA-N
MW162.23 g/mol
LogP0.14
Rot. Bonds3

About (2R,4S)-5,5-dimethylhexane-1,2,4-triol

(2R,4S)-5,5-dimethylhexane-1,2,4-triol (PubChem CID 102001299) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is (2R,4S)-5,5-dimethylhexane-1,2,4-triol.

Molecular Properties

Compound Name(2R,4S)-5,5-dimethylhexane-1,2,4-triol
PubChem CID102001299
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name(2R,4S)-5,5-dimethylhexane-1,2,4-triol
SMILESCC(C)(C)[C@@H](O)C[C@@H](O)CO
InChIInChI=1S/C8H18O3/c1-8(2,3)7(11)4-6(10)5-9/h6-7,9-11H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyQLSOOCKESYOANY-RQJHMYQMSA-N
XLogP0.14
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-5,5-dimethylhexane-1,2,4-triol?
The IUPAC name of (2R,4S)-5,5-dimethylhexane-1,2,4-triol (CID 102001299) is (2R,4S)-5,5-dimethylhexane-1,2,4-triol.
What is the SMILES notation for (2R,4S)-5,5-dimethylhexane-1,2,4-triol?
The canonical SMILES for (2R,4S)-5,5-dimethylhexane-1,2,4-triol is CC(C)(C)[C@@H](O)C[C@@H](O)CO.
What is the InChIKey of (2R,4S)-5,5-dimethylhexane-1,2,4-triol?
The InChIKey is QLSOOCKESYOANY-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H18O3/c1-8(2,3)7(11)4-6(10)5-9/h6-7,9-11H,4-5H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of (2R,4S)-5,5-dimethylhexane-1,2,4-triol?
(2R,4S)-5,5-dimethylhexane-1,2,4-triol has a molecular weight of 162.23 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5,5-dimethylhexane-1,2,4-triol is sourced from PubChem (CID 102001299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).