(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol

C24H35NO7 — CID 166703720

IUPAC(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol
SMILESOC[C@H]1O[C@@H](O)[C@H](OCCCCCCCCCOc2ccc3ncccc3c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H35NO7/c26-16-20-21(27)22(28)23(24(29)32-20)31-14-7-5-3-1-2-4-6-13-30-18-10-11-19-17(15-18)9-8-12-25-19/h8-12,15,20-24,26-29H,1-7,13-14,16H2/t20-,21-,22+,23-,24-/m1/s1
InChIKeyKBLSOKYSWBEENR-GNADVCDUSA-N
MW449.54 g/mol
LogP2.16
Rot. Bonds13

About (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol

(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol (PubChem CID 166703720) has the molecular formula C24H35NO7 and a molecular weight of 449.54 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol
PubChem CID166703720
Molecular FormulaC24H35NO7
Molecular Weight449.54 g/mol
Exact Mass449.24
IUPAC Name(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol
SMILESOC[C@H]1O[C@@H](O)[C@H](OCCCCCCCCCOc2ccc3ncccc3c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H35NO7/c26-16-20-21(27)22(28)23(24(29)32-20)31-14-7-5-3-1-2-4-6-13-30-18-10-11-19-17(15-18)9-8-12-25-19/h8-12,15,20-24,26-29H,1-7,13-14,16H2/t20-,21-,22+,23-,24-/m1/s1
InChIKeyKBLSOKYSWBEENR-GNADVCDUSA-N
XLogP2.16
TPSA121.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol (CID 166703720) is (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol is OC[C@H]1O[C@@H](O)[C@H](OCCCCCCCCCOc2ccc3ncccc3c2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol?
The InChIKey is KBLSOKYSWBEENR-GNADVCDUSA-N. The full InChI is InChI=1S/C24H35NO7/c26-16-20-21(27)22(28)23(24(29)32-20)31-14-7-5-3-1-2-4-6-13-30-18-10-11-19-17(15-18)9-8-12-25-19/h8-12,15,20-24,26-29H,1-7,13-14,16H2/t20-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol?
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol has a molecular weight of 449.54 g/mol, XLogP of 2.16, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(9-quinolin-6-yloxynonoxy)oxane-2,4,5-triol is sourced from PubChem (CID 166703720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).