(2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C21H26O11 — CID 70329445

IUPAC(2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](O[C@@H]2CO[C@@H](Oc3ccc4cc(O)ccc4c3)C(O)C2O)C(O)C(O)[C@H]1O
InChIInChI=1S/C21H26O11/c22-7-13-15(24)17(26)19(28)21(31-13)32-14-8-29-20(18(27)16(14)25)30-12-4-2-9-5-11(23)3-1-10(9)6-12/h1-6,13-28H,7-8H2/t13?,14-,15+,16?,17?,18?,19?,20+,21+/m1/s1
InChIKeyUWKVGYIPXUODNC-NEORJVMLSA-N
MW454.43 g/mol
LogP-1.81
Rot. Bonds5

About (2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70329445) has the molecular formula C21H26O11 and a molecular weight of 454.43 g/mol. Its IUPAC name is (2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID70329445
Molecular FormulaC21H26O11
Molecular Weight454.43 g/mol
Exact Mass454.15
IUPAC Name(2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](O[C@@H]2CO[C@@H](Oc3ccc4cc(O)ccc4c3)C(O)C2O)C(O)C(O)[C@H]1O
InChIInChI=1S/C21H26O11/c22-7-13-15(24)17(26)19(28)21(31-13)32-14-8-29-20(18(27)16(14)25)30-12-4-2-9-5-11(23)3-1-10(9)6-12/h1-6,13-28H,7-8H2/t13?,14-,15+,16?,17?,18?,19?,20+,21+/m1/s1
InChIKeyUWKVGYIPXUODNC-NEORJVMLSA-N
XLogP-1.81
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.43
LogP ≤ 5-1.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 25235749
(2S,3R,4R,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6572881
(2R,3R,4R,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078524
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133
(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 171122294
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 91859413
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 91847238
(3R,4S,5R)-2-[(3R,4R,5R)-4-[(3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 91846111
2-[6-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[6-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[4,5-dihydroxy-6-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 163037106
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 91845027

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70329445) is (2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1O[C@@H](O[C@@H]2CO[C@@H](Oc3ccc4cc(O)ccc4c3)C(O)C2O)C(O)C(O)[C@H]1O.
What is the InChIKey of (2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UWKVGYIPXUODNC-NEORJVMLSA-N. The full InChI is InChI=1S/C21H26O11/c22-7-13-15(24)17(26)19(28)21(31-13)32-14-8-29-20(18(27)16(14)25)30-12-4-2-9-5-11(23)3-1-10(9)6-12/h1-6,13-28H,7-8H2/t13?,14-,15+,16?,17?,18?,19?,20+,21+/m1/s1.
What are the key properties of (2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 454.43 g/mol, XLogP of -1.81, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[(3R,6S)-4,5-dihydroxy-6-(6-hydroxynaphthalen-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70329445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).