(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol

C23H33NO7 — CID 154699468

IUPAC(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol
SMILESOC[C@H]1OC(O)[C@H](O)[C@@H](OCCCCCCCCOc2ccc3ncccc3c2)[C@@H]1O
InChIInChI=1S/C23H33NO7/c25-15-19-20(26)22(21(27)23(28)31-19)30-13-6-4-2-1-3-5-12-29-17-9-10-18-16(14-17)8-7-11-24-18/h7-11,14,19-23,25-28H,1-6,12-13,15H2/t19-,20-,21-,22+,23?/m1/s1
InChIKeyPHDIJLFSKNMCMI-ITGJKDDRSA-N
MW435.52 g/mol
LogP1.77
Rot. Bonds12

About (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol

(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol (PubChem CID 154699468) has the molecular formula C23H33NO7 and a molecular weight of 435.52 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol
PubChem CID154699468
Molecular FormulaC23H33NO7
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Name(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol
SMILESOC[C@H]1OC(O)[C@H](O)[C@@H](OCCCCCCCCOc2ccc3ncccc3c2)[C@@H]1O
InChIInChI=1S/C23H33NO7/c25-15-19-20(26)22(21(27)23(28)31-19)30-13-6-4-2-1-3-5-12-29-17-9-10-18-16(14-17)8-7-11-24-18/h7-11,14,19-23,25-28H,1-6,12-13,15H2/t19-,20-,21-,22+,23?/m1/s1
InChIKeyPHDIJLFSKNMCMI-ITGJKDDRSA-N
XLogP1.77
TPSA121.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.77
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-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol?
The IUPAC name of (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol (CID 154699468) is (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol is OC[C@H]1OC(O)[C@H](O)[C@@H](OCCCCCCCCOc2ccc3ncccc3c2)[C@@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol?
The InChIKey is PHDIJLFSKNMCMI-ITGJKDDRSA-N. The full InChI is InChI=1S/C23H33NO7/c25-15-19-20(26)22(21(27)23(28)31-19)30-13-6-4-2-1-3-5-12-29-17-9-10-18-16(14-17)8-7-11-24-18/h7-11,14,19-23,25-28H,1-6,12-13,15H2/t19-,20-,21-,22+,23?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol?
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol has a molecular weight of 435.52 g/mol, XLogP of 1.77, 12 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-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol is sourced from PubChem (CID 154699468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).