(3S,4R,6R)-5-tert-butyl-2-(hydroxymethyl)-6-methyloxane-3,4-diol

C11H22O4 — CID 159891300

IUPAC(3S,4R,6R)-5-tert-butyl-2-(hydroxymethyl)-6-methyloxane-3,4-diol
SMILESC[C@H]1OC(CO)[C@@H](O)[C@H](O)C1C(C)(C)C
InChIInChI=1S/C11H22O4/c1-6-8(11(2,3)4)10(14)9(13)7(5-12)15-6/h6-10,12-14H,5H2,1-4H3/t6-,7?,8?,9-,10-/m1/s1
InChIKeyGLQWCAUZSSZYCP-LENJLYNKSA-N
MW218.29 g/mol
LogP0.15
Rot. Bonds1

About (3S,4R,6R)-5-tert-butyl-2-(hydroxymethyl)-6-methyloxane-3,4-diol

(3S,4R,6R)-5-tert-butyl-2-(hydroxymethyl)-6-methyloxane-3,4-diol (PubChem CID 159891300) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is (3S,4R,6R)-5-tert-butyl-2-(hydroxymethyl)-6-methyloxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,6R)-5-tert-butyl-2-(hydroxymethyl)-6-methyloxane-3,4-diol
PubChem CID159891300
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name(3S,4R,6R)-5-tert-butyl-2-(hydroxymethyl)-6-methyloxane-3,4-diol
SMILESC[C@H]1OC(CO)[C@@H](O)[C@H](O)C1C(C)(C)C
InChIInChI=1S/C11H22O4/c1-6-8(11(2,3)4)10(14)9(13)7(5-12)15-6/h6-10,12-14H,5H2,1-4H3/t6-,7?,8?,9-,10-/m1/s1
InChIKeyGLQWCAUZSSZYCP-LENJLYNKSA-N
XLogP0.15
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59039787
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59795634
(3S,4S)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 146299921
(2R,4R,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 157377669
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 118332787
(3R,4R)-2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 121426281
(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 67472419
(2R,3S,4S,5S)-2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 122527518
(3R,4S,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 89126966
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59116084
(4R,5R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 143617458
5-tert-butyl-6-(hydroxymethyl)oxane-2,3,4-triol
CID 131967102

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-5-tert-butyl-2-(hydroxymethyl)-6-methyloxane-3,4-diol?
The IUPAC name of (3S,4R,6R)-5-tert-butyl-2-(hydroxymethyl)-6-methyloxane-3,4-diol (CID 159891300) is (3S,4R,6R)-5-tert-butyl-2-(hydroxymethyl)-6-methyloxane-3,4-diol.
What is the SMILES notation for (3S,4R,6R)-5-tert-butyl-2-(hydroxymethyl)-6-methyloxane-3,4-diol?
The canonical SMILES for (3S,4R,6R)-5-tert-butyl-2-(hydroxymethyl)-6-methyloxane-3,4-diol is C[C@H]1OC(CO)[C@@H](O)[C@H](O)C1C(C)(C)C.
What is the InChIKey of (3S,4R,6R)-5-tert-butyl-2-(hydroxymethyl)-6-methyloxane-3,4-diol?
The InChIKey is GLQWCAUZSSZYCP-LENJLYNKSA-N. The full InChI is InChI=1S/C11H22O4/c1-6-8(11(2,3)4)10(14)9(13)7(5-12)15-6/h6-10,12-14H,5H2,1-4H3/t6-,7?,8?,9-,10-/m1/s1.
What are the key properties of (3S,4R,6R)-5-tert-butyl-2-(hydroxymethyl)-6-methyloxane-3,4-diol?
(3S,4R,6R)-5-tert-butyl-2-(hydroxymethyl)-6-methyloxane-3,4-diol has a molecular weight of 218.29 g/mol, XLogP of 0.15, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-5-tert-butyl-2-(hydroxymethyl)-6-methyloxane-3,4-diol is sourced from PubChem (CID 159891300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).