(2S,5R)-2-tert-butyl-3-(2-hydroxypropoxy)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol

C16H32O5 — CID 163610250

IUPAC(2S,5R)-2-tert-butyl-3-(2-hydroxypropoxy)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol
SMILESCC(O)COC1C(O)[C@H](OC(C)(C)C)CO[C@H]1C(C)(C)C
InChIInChI=1S/C16H32O5/c1-10(17)8-19-13-12(18)11(21-16(5,6)7)9-20-14(13)15(2,3)4/h10-14,17-18H,8-9H2,1-7H3/t10?,11-,12?,13?,14-/m1/s1
InChIKeyHFGXVPAEDSWVBX-YZYFRFPQSA-N
MW304.43 g/mol
LogP1.74
Rot. Bonds4

About (2S,5R)-2-tert-butyl-3-(2-hydroxypropoxy)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol

(2S,5R)-2-tert-butyl-3-(2-hydroxypropoxy)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol (PubChem CID 163610250) has the molecular formula C16H32O5 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-3-(2-hydroxypropoxy)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-3-(2-hydroxypropoxy)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol
PubChem CID163610250
Molecular FormulaC16H32O5
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(2S,5R)-2-tert-butyl-3-(2-hydroxypropoxy)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol
SMILESCC(O)COC1C(O)[C@H](OC(C)(C)C)CO[C@H]1C(C)(C)C
InChIInChI=1S/C16H32O5/c1-10(17)8-19-13-12(18)11(21-16(5,6)7)9-20-14(13)15(2,3)4/h10-14,17-18H,8-9H2,1-7H3/t10?,11-,12?,13?,14-/m1/s1
InChIKeyHFGXVPAEDSWVBX-YZYFRFPQSA-N
XLogP1.74
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,2-dimethylpropoxy)-3,5-bis[(2-methylpropan-2-yl)oxy]oxan-4-ol
CID 171469941
(3S,3aR,6S,6aR)-3,6-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 139315398
(3R,3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxy]-3-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 139315328
(4S,5R)-2-tert-butyloxane-3,4,5-triol
CID 118459215
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3-(2-hydroxypropoxy)oxane-2,4,5-triol
CID 146628954
1-(oxolan-2-yloxy)propan-2-ol
CID 172822303
(1R,2S,3R,4R)-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1,2,3-triol
CID 118186347
(2S)-1-(2-cyclopropylethoxy)propan-2-ol
CID 106203926
tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 177204839
(2R,3R,4S,5R,6R)-2-(2-hydroxypropoxy)-6-methyloxane-3,4,5-triol
CID 24859094
(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(2R)-2-hydroxypropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol
CID 50909287
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,44S,45R,46R,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-43,45,49-tris[(2S)-2-hydroxypropoxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,44,46,47,48-undecol
CID 6604959

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-3-(2-hydroxypropoxy)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol?
The IUPAC name of (2S,5R)-2-tert-butyl-3-(2-hydroxypropoxy)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol (CID 163610250) is (2S,5R)-2-tert-butyl-3-(2-hydroxypropoxy)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol.
What is the SMILES notation for (2S,5R)-2-tert-butyl-3-(2-hydroxypropoxy)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol?
The canonical SMILES for (2S,5R)-2-tert-butyl-3-(2-hydroxypropoxy)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol is CC(O)COC1C(O)[C@H](OC(C)(C)C)CO[C@H]1C(C)(C)C.
What is the InChIKey of (2S,5R)-2-tert-butyl-3-(2-hydroxypropoxy)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol?
The InChIKey is HFGXVPAEDSWVBX-YZYFRFPQSA-N. The full InChI is InChI=1S/C16H32O5/c1-10(17)8-19-13-12(18)11(21-16(5,6)7)9-20-14(13)15(2,3)4/h10-14,17-18H,8-9H2,1-7H3/t10?,11-,12?,13?,14-/m1/s1.
What are the key properties of (2S,5R)-2-tert-butyl-3-(2-hydroxypropoxy)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol?
(2S,5R)-2-tert-butyl-3-(2-hydroxypropoxy)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol has a molecular weight of 304.43 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-tert-butyl-3-(2-hydroxypropoxy)-5-[(2-methylpropan-2-yl)oxy]oxan-4-ol is sourced from PubChem (CID 163610250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).