[(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol

C9H18O3 — CID 101372590

IUPAC[(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol
SMILESCC(C)(C)[C@H]1OC[C@@](C)(CO)O1
InChIInChI=1S/C9H18O3/c1-8(2,3)7-11-6-9(4,5-10)12-7/h7,10H,5-6H2,1-4H3/t7-,9+/m0/s1
InChIKeyVJXDYLOAKOPHFF-IONNQARKSA-N
MW174.24 g/mol
LogP1.16
Rot. Bonds1

About [(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol

[(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol (PubChem CID 101372590) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is [(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol
PubChem CID101372590
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name[(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol
SMILESCC(C)(C)[C@H]1OC[C@@](C)(CO)O1
InChIInChI=1S/C9H18O3/c1-8(2,3)7-11-6-9(4,5-10)12-7/h7,10H,5-6H2,1-4H3/t7-,9+/m0/s1
InChIKeyVJXDYLOAKOPHFF-IONNQARKSA-N
XLogP1.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propane-1,2-diol
CID 130742186
(2-methyl-5-phosphanyl-1,4-dioxan-2-yl)methanol
CID 156673819
2-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]-2-(hydroxymethyl)propane-1,3-diol
CID 12868144
[(2S,4S)-2,4-dimethyloxetan-2-yl]methanol
CID 131106641
6-tert-butyl-1,5,7-trioxaspiro[2.5]octane
CID 10654770
3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane
CID 10590344
2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid
CID 46780948
S-tert-butyl 2-tert-butyl-4-(2-hydroxypropan-2-yl)-1,3-dioxolane-4-carbothioate
CID 545882
2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione
CID 141236108
2-[5-(hydroxymethyl)-5-methyloxolan-2-yl]oxypropan-2-ol
CID 123283726
6-(hydroxymethyl)-4,4,6-trimethyloxan-2-ol
CID 86080734
[(4S,6R)-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]methanol
CID 11469364

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol (CID 101372590) is [(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol is CC(C)(C)[C@H]1OC[C@@](C)(CO)O1.
What is the InChIKey of [(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is VJXDYLOAKOPHFF-IONNQARKSA-N. The full InChI is InChI=1S/C9H18O3/c1-8(2,3)7-11-6-9(4,5-10)12-7/h7,10H,5-6H2,1-4H3/t7-,9+/m0/s1.
What are the key properties of [(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol?
[(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 174.24 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-tert-butyl-4-methyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 101372590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).