(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(2-methylnaphthalen-1-yl)oxyoxane-2,3,5-triol

C17H20O6 — CID 69350435

IUPAC(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(2-methylnaphthalen-1-yl)oxyoxane-2,3,5-triol
SMILESCc1ccc2ccccc2c1O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
InChIInChI=1S/C17H20O6/c1-9-6-7-10-4-2-3-5-11(10)15(9)23-16-13(19)12(8-18)22-17(21)14(16)20/h2-7,12-14,16-21H,8H2,1H3/t12-,13-,14-,16+,17?/m1/s1
InChIKeyIIYCHQNURYLQOW-CXHIPZMUSA-N
MW320.34 g/mol
LogP0.33
Rot. Bonds3

About (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(2-methylnaphthalen-1-yl)oxyoxane-2,3,5-triol

(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(2-methylnaphthalen-1-yl)oxyoxane-2,3,5-triol (PubChem CID 69350435) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(2-methylnaphthalen-1-yl)oxyoxane-2,3,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(2-methylnaphthalen-1-yl)oxyoxane-2,3,5-triol
PubChem CID69350435
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(2-methylnaphthalen-1-yl)oxyoxane-2,3,5-triol
SMILESCc1ccc2ccccc2c1O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
InChIInChI=1S/C17H20O6/c1-9-6-7-10-4-2-3-5-11(10)15(9)23-16-13(19)12(8-18)22-17(21)14(16)20/h2-7,12-14,16-21H,8H2,1H3/t12-,13-,14-,16+,17?/m1/s1
InChIKeyIIYCHQNURYLQOW-CXHIPZMUSA-N
XLogP0.33
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 ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(2-methylnaphthalen-1-yl)oxyoxane-2,3,5-triol?
The IUPAC name of (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(2-methylnaphthalen-1-yl)oxyoxane-2,3,5-triol (CID 69350435) is (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(2-methylnaphthalen-1-yl)oxyoxane-2,3,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(2-methylnaphthalen-1-yl)oxyoxane-2,3,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(2-methylnaphthalen-1-yl)oxyoxane-2,3,5-triol is Cc1ccc2ccccc2c1O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(2-methylnaphthalen-1-yl)oxyoxane-2,3,5-triol?
The InChIKey is IIYCHQNURYLQOW-CXHIPZMUSA-N. The full InChI is InChI=1S/C17H20O6/c1-9-6-7-10-4-2-3-5-11(10)15(9)23-16-13(19)12(8-18)22-17(21)14(16)20/h2-7,12-14,16-21H,8H2,1H3/t12-,13-,14-,16+,17?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(2-methylnaphthalen-1-yl)oxyoxane-2,3,5-triol?
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(2-methylnaphthalen-1-yl)oxyoxane-2,3,5-triol has a molecular weight of 320.34 g/mol, XLogP of 0.33, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(2-methylnaphthalen-1-yl)oxyoxane-2,3,5-triol is sourced from PubChem (CID 69350435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).