(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol

C16H28O7 — CID 38348432

IUPAC(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
SMILESCC1(C)O[C@@]2(C)CC[C@@H]1C[C@H]2O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3/t8-,9+,10-,11-,12-,13+,14-,16+/m1/s1
InChIKeyNWZYTZHMCGWGOF-PHIQSZBCSA-N
MW332.39 g/mol
LogP-0.46
Rot. Bonds3

About (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol

(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol (PubChem CID 38348432) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
PubChem CID38348432
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
SMILESCC1(C)O[C@@]2(C)CC[C@@H]1C[C@H]2O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3/t8-,9+,10-,11-,12-,13+,14-,16+/m1/s1
InChIKeyNWZYTZHMCGWGOF-PHIQSZBCSA-N
XLogP-0.46
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
CID 101009027
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,4S,6S,7R)-7-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
CID 10760131
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxolane-3,4-diol
CID 101214487
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2S,3S,4R,5R,6S)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163000261
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol (CID 38348432) is (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol is CC1(C)O[C@@]2(C)CC[C@@H]1C[C@H]2O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol?
The InChIKey is NWZYTZHMCGWGOF-PHIQSZBCSA-N. The full InChI is InChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3/t8-,9+,10-,11-,12-,13+,14-,16+/m1/s1.
What are the key properties of (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol?
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol has a molecular weight of 332.39 g/mol, XLogP of -0.46, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 38348432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).