(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol

C17H20O6 — CID 67827688

IUPAC(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol
SMILESCO[C@@]1(c2cccc3ccccc23)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H20O6/c1-22-17(16(21)15(20)14(19)13(9-18)23-17)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-16,18-21H,9H2,1H3/t13-,14+,15+,16-,17+/m1/s1
InChIKeyIHNNCXQYBATKCB-HMDCTGQHSA-N
MW320.34 g/mol
LogP0.11
Rot. Bonds3

About (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol

(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol (PubChem CID 67827688) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol
PubChem CID67827688
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol
SMILESCO[C@@]1(c2cccc3ccccc23)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H20O6/c1-22-17(16(21)15(20)14(19)13(9-18)23-17)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-16,18-21H,9H2,1H3/t13-,14+,15+,16-,17+/m1/s1
InChIKeyIHNNCXQYBATKCB-HMDCTGQHSA-N
XLogP0.11
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol (CID 67827688) is (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol is CO[C@@]1(c2cccc3ccccc23)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol?
The InChIKey is IHNNCXQYBATKCB-HMDCTGQHSA-N. The full InChI is InChI=1S/C17H20O6/c1-22-17(16(21)15(20)14(19)13(9-18)23-17)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-16,18-21H,9H2,1H3/t13-,14+,15+,16-,17+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol has a molecular weight of 320.34 g/mol, XLogP of 0.11, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-2-naphthalen-1-yloxane-3,4,5-triol is sourced from PubChem (CID 67827688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).