(2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol

C9H18O3 — CID 23244380

IUPAC(2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol
SMILESCC1(C)CC[C@H](O)[C@](C)(CO)O1
InChIInChI=1S/C9H18O3/c1-8(2)5-4-7(11)9(3,6-10)12-8/h7,10-11H,4-6H2,1-3H3/t7-,9-/m0/s1
InChIKeyNAZXKHMUKXHWHU-CBAPKCEASA-N
MW174.24 g/mol
LogP0.69
Rot. Bonds1

About (2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol

(2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol (PubChem CID 23244380) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol
PubChem CID23244380
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol
SMILESCC1(C)CC[C@H](O)[C@](C)(CO)O1
InChIInChI=1S/C9H18O3/c1-8(2)5-4-7(11)9(3,6-10)12-8/h7,10-11H,4-6H2,1-3H3/t7-,9-/m0/s1
InChIKeyNAZXKHMUKXHWHU-CBAPKCEASA-N
XLogP0.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol
CID 15172597
(2R)-1-methylcyclobutane-1,2-diol
CID 130694777
3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid
CID 162856902
5,5-dimethyloxolan-2-ol;ethane
CID 142894626
[(2S)-2,3,3-trimethyloxiran-2-yl]methanol
CID 45120381
2,2,3,3-tetramethylcyclopentan-1-ol
CID 20584587
(1R,2R,5S)-1,5-dimethyl-9-oxabicyclo[3.3.1]nonan-2-ol
CID 14267340
(1R,2S,4aS,5R,5'S,6R,8aR)-1,5'-bis(hydroxymethyl)-1,4a,5',6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
CID 7269626
(1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol
CID 101205734
2-methyl-2-propylcyclobutan-1-ol
CID 89040523
3-(5,5-dimethyloxolan-2-yl)propan-1-ol
CID 116523847
(2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol
CID 14589060

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol?
The IUPAC name of (2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol (CID 23244380) is (2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol.
What is the SMILES notation for (2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol?
The canonical SMILES for (2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol is CC1(C)CC[C@H](O)[C@](C)(CO)O1.
What is the InChIKey of (2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol?
The InChIKey is NAZXKHMUKXHWHU-CBAPKCEASA-N. The full InChI is InChI=1S/C9H18O3/c1-8(2)5-4-7(11)9(3,6-10)12-8/h7,10-11H,4-6H2,1-3H3/t7-,9-/m0/s1.
What are the key properties of (2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol?
(2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol has a molecular weight of 174.24 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol is sourced from PubChem (CID 23244380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).