(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol

C25H37NO7 — CID 166517573

IUPAC(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol
SMILESOC[C@H]1OC(O)[C@H](O)[C@@H](OCCCCCCCCCCOc2ccc3ncccc3c2)[C@@H]1O
InChIInChI=1S/C25H37NO7/c27-17-21-22(28)24(23(29)25(30)33-21)32-15-8-6-4-2-1-3-5-7-14-31-19-11-12-20-18(16-19)10-9-13-26-20/h9-13,16,21-25,27-30H,1-8,14-15,17H2/t21-,22-,23-,24+,25?/m1/s1
InChIKeyNIKMWCLTUWGZDJ-CHJXOBGISA-N
MW463.57 g/mol
LogP2.55
Rot. Bonds14

About (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol

(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol (PubChem CID 166517573) has the molecular formula C25H37NO7 and a molecular weight of 463.57 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol
PubChem CID166517573
Molecular FormulaC25H37NO7
Molecular Weight463.57 g/mol
Exact Mass463.26
IUPAC Name(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol
SMILESOC[C@H]1OC(O)[C@H](O)[C@@H](OCCCCCCCCCCOc2ccc3ncccc3c2)[C@@H]1O
InChIInChI=1S/C25H37NO7/c27-17-21-22(28)24(23(29)25(30)33-21)32-15-8-6-4-2-1-3-5-7-14-31-19-11-12-20-18(16-19)10-9-13-26-20/h9-13,16,21-25,27-30H,1-8,14-15,17H2/t21-,22-,23-,24+,25?/m1/s1
InChIKeyNIKMWCLTUWGZDJ-CHJXOBGISA-N
XLogP2.55
TPSA121.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 52.55
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 (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol?
The IUPAC name of (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol (CID 166517573) is (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol is OC[C@H]1OC(O)[C@H](O)[C@@H](OCCCCCCCCCCOc2ccc3ncccc3c2)[C@@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol?
The InChIKey is NIKMWCLTUWGZDJ-CHJXOBGISA-N. The full InChI is InChI=1S/C25H37NO7/c27-17-21-22(28)24(23(29)25(30)33-21)32-15-8-6-4-2-1-3-5-7-14-31-19-11-12-20-18(16-19)10-9-13-26-20/h9-13,16,21-25,27-30H,1-8,14-15,17H2/t21-,22-,23-,24+,25?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol?
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol has a molecular weight of 463.57 g/mol, XLogP of 2.55, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(10-quinolin-6-yloxydecoxy)oxane-2,3,5-triol is sourced from PubChem (CID 166517573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).