(2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C17H24O8 — CID 162990391

IUPAC(2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(O)cc(O)c21
InChIInChI=1S/C17H24O8/c1-7-2-10(4-8-3-9(19)5-11(20)13(7)8)24-17-16(23)15(22)14(21)12(6-18)25-17/h3,5,7,10,12,14-23H,2,4,6H2,1H3/t7-,10+,12+,14+,15-,16+,17+/m0/s1
InChIKeyOFPJQOYOGGSWNY-UCDDJPGMSA-N
MW356.37 g/mol
LogP-0.67
Rot. Bonds3

About (2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162990391) has the molecular formula C17H24O8 and a molecular weight of 356.37 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162990391
Molecular FormulaC17H24O8
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(O)cc(O)c21
InChIInChI=1S/C17H24O8/c1-7-2-10(4-8-3-9(19)5-11(20)13(7)8)24-17-16(23)15(22)14(21)12(6-18)25-17/h3,5,7,10,12,14-23H,2,4,6H2,1H3/t7-,10+,12+,14+,15-,16+,17+/m0/s1
InChIKeyOFPJQOYOGGSWNY-UCDDJPGMSA-N
XLogP-0.67
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.37
LogP ≤ 5-0.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 14774596
5,7-dihydroxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 102076167
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol
CID 73212478
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate
CID 127041073
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(2,4,6-trihydroxyphenyl)ethoxy]oxane-3,4,5-triol
CID 156548372
1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947
(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
(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,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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162990391) is (2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(O)cc(O)c21.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OFPJQOYOGGSWNY-UCDDJPGMSA-N. The full InChI is InChI=1S/C17H24O8/c1-7-2-10(4-8-3-9(19)5-11(20)13(7)8)24-17-16(23)15(22)14(21)12(6-18)25-17/h3,5,7,10,12,14-23H,2,4,6H2,1H3/t7-,10+,12+,14+,15-,16+,17+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 356.37 g/mol, XLogP of -0.67, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162990391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).