2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile

C15H27NO5 — CID 174087130

IUPAC2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile
SMILESCC(C)O[C@@H]1C(COC(C)C#N)O[C@@H](C(C)C)[C@@H](O)C1O
InChIInChI=1S/C15H27NO5/c1-8(2)14-12(17)13(18)15(20-9(3)4)11(21-14)7-19-10(5)6-16/h8-15,17-18H,7H2,1-5H3/t10?,11?,12-,13?,14-,15+/m0/s1
InChIKeyLSHXTGINIYJWGF-IRTZVEEWSA-N
MW301.38 g/mol
LogP0.85
Rot. Bonds6

About 2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile

2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile (PubChem CID 174087130) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is 2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile.

Molecular Properties

Compound Name2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile
PubChem CID174087130
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile
SMILESCC(C)O[C@@H]1C(COC(C)C#N)O[C@@H](C(C)C)[C@@H](O)C1O
InChIInChI=1S/C15H27NO5/c1-8(2)14-12(17)13(18)15(20-9(3)4)11(21-14)7-19-10(5)6-16/h8-15,17-18H,7H2,1-5H3/t10?,11?,12-,13?,14-,15+/m0/s1
InChIKeyLSHXTGINIYJWGF-IRTZVEEWSA-N
XLogP0.85
TPSA91.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R,5R)-3-fluoro-2-propan-2-yl-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolane
CID 153278394
2-ethyl-6-propan-2-yloxane-3,4,5-triol
CID 71288921
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
5-ethoxy-6-(hydroxymethyl)-2-propan-2-yloxane-3,4-diol
CID 134379068
2-[[3-[3-[6-(carboxymethoxymethyl)-4-hydroxy-5-propan-2-yloxy-3-prop-2-enoyloxyoxan-2-yl]-3-methylbutan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxan-2-yl]methoxy]acetic acid
CID 163731125
3-methoxy-6-propan-2-yloxane-2,4,5-triol
CID 170198927
(2R,4S,5R)-6-ethyl-3,5-dimethyl-4-propan-2-yloxyoxan-2-ol
CID 126764279
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol
CID 87069861
(2R,3S,4R,5R)-2-(2-methylpropoxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 118014534
[[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-[[(2R,3R,5S)-4-hydroxy-5-methyl-3-propan-2-yloxyoxolan-2-yl]methoxy]phosphoryl]boranuide
CID 152811134
(2R,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 118580562
(3R,4R,5S,6R)-2-butan-2-yl-6-(hydroxymethyl)-5-pentan-3-yloxyoxane-3,4-diol
CID 137470121

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile?
The IUPAC name of 2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile (CID 174087130) is 2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile.
What is the SMILES notation for 2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile?
The canonical SMILES for 2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile is CC(C)O[C@@H]1C(COC(C)C#N)O[C@@H](C(C)C)[C@@H](O)C1O.
What is the InChIKey of 2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile?
The InChIKey is LSHXTGINIYJWGF-IRTZVEEWSA-N. The full InChI is InChI=1S/C15H27NO5/c1-8(2)14-12(17)13(18)15(20-9(3)4)11(21-14)7-19-10(5)6-16/h8-15,17-18H,7H2,1-5H3/t10?,11?,12-,13?,14-,15+/m0/s1.
What are the key properties of 2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile?
2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile has a molecular weight of 301.38 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile is sourced from PubChem (CID 174087130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).