(2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C16H18O8 — CID 162936765

IUPAC(2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2ccc(O)c3cccc(O)c23)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H18O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-5-4-8(18)7-2-1-3-9(19)12(7)10/h1-5,11,13-22H,6H2/t11-,13+,14+,15-,16-/m1/s1
InChIKeyLASMTIIWUCJLEH-DZQJYWQESA-N
MW338.31 g/mol
LogP-0.57
Rot. Bonds3

About (2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162936765) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162936765
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name(2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2ccc(O)c3cccc(O)c23)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H18O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-5-4-8(18)7-2-1-3-9(19)12(7)10/h1-5,11,13-22H,6H2/t11-,13+,14+,15-,16-/m1/s1
InChIKeyLASMTIIWUCJLEH-DZQJYWQESA-N
XLogP-0.57
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.31
LogP ≤ 5-0.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78190001
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
CID 44575428
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol
CID 123804366
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 25133288
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 72707157
5-hydroxy-2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 68734984

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162936765) is (2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2ccc(O)c3cccc(O)c23)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LASMTIIWUCJLEH-DZQJYWQESA-N. The full InChI is InChI=1S/C16H18O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-5-4-8(18)7-2-1-3-9(19)12(7)10/h1-5,11,13-22H,6H2/t11-,13+,14+,15-,16-/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 338.31 g/mol, XLogP of -0.57, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162936765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).