(2R,3R,4S,5R,6R)-2-[6-[(4-fluorophenyl)methylamino]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C19H30FNO6 — CID 70814831

IUPAC(2R,3R,4S,5R,6R)-2-[6-[(4-fluorophenyl)methylamino]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCCCCCCNCc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H30FNO6/c20-14-7-5-13(6-8-14)11-21-9-3-1-2-4-10-26-19-18(25)17(24)16(23)15(12-22)27-19/h5-8,15-19,21-25H,1-4,9-12H2/t15-,16+,17+,18-,19-/m1/s1
InChIKeyMRFFXFVLRCEAPQ-ICBNADEASA-N
MW387.45 g/mol
LogP0.29
Rot. Bonds11

About (2R,3R,4S,5R,6R)-2-[6-[(4-fluorophenyl)methylamino]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[6-[(4-fluorophenyl)methylamino]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70814831) has the molecular formula C19H30FNO6 and a molecular weight of 387.45 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[6-[(4-fluorophenyl)methylamino]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[6-[(4-fluorophenyl)methylamino]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID70814831
Molecular FormulaC19H30FNO6
Molecular Weight387.45 g/mol
Exact Mass387.21
IUPAC Name(2R,3R,4S,5R,6R)-2-[6-[(4-fluorophenyl)methylamino]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCCCCCCNCc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H30FNO6/c20-14-7-5-13(6-8-14)11-21-9-3-1-2-4-10-26-19-18(25)17(24)16(23)15(12-22)27-19/h5-8,15-19,21-25H,1-4,9-12H2/t15-,16+,17+,18-,19-/m1/s1
InChIKeyMRFFXFVLRCEAPQ-ICBNADEASA-N
XLogP0.29
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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,5R,6R)-2-[6-[(4-fluorophenyl)methylamino]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[6-[(4-fluorophenyl)methylamino]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70814831) is (2R,3R,4S,5R,6R)-2-[6-[(4-fluorophenyl)methylamino]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[6-[(4-fluorophenyl)methylamino]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[6-[(4-fluorophenyl)methylamino]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](OCCCCCCNCc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[6-[(4-fluorophenyl)methylamino]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MRFFXFVLRCEAPQ-ICBNADEASA-N. The full InChI is InChI=1S/C19H30FNO6/c20-14-7-5-13(6-8-14)11-21-9-3-1-2-4-10-26-19-18(25)17(24)16(23)15(12-22)27-19/h5-8,15-19,21-25H,1-4,9-12H2/t15-,16+,17+,18-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[6-[(4-fluorophenyl)methylamino]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[6-[(4-fluorophenyl)methylamino]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 387.45 g/mol, XLogP of 0.29, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[6-[(4-fluorophenyl)methylamino]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70814831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).