2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H23FO6 — CID 148709502

IUPAC2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(OCCCCc2ccc(F)cc2)C(O)C(O)C1O
InChIInChI=1S/C16H23FO6/c17-11-6-4-10(5-7-11)3-1-2-8-22-16-15(21)14(20)13(19)12(9-18)23-16/h4-7,12-16,18-21H,1-3,8-9H2
InChIKeyNWYKCZZODUFYJY-UHFFFAOYSA-N
MW330.35 g/mol
LogP-0.04
Rot. Bonds7

About 2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 148709502) has the molecular formula C16H23FO6 and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID148709502
Molecular FormulaC16H23FO6
Molecular Weight330.35 g/mol
Exact Mass330.15
IUPAC Name2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(OCCCCc2ccc(F)cc2)C(O)C(O)C1O
InChIInChI=1S/C16H23FO6/c17-11-6-4-10(5-7-11)3-1-2-8-22-16-15(21)14(20)13(19)12(9-18)23-16/h4-7,12-16,18-21H,1-3,8-9H2
InChIKeyNWYKCZZODUFYJY-UHFFFAOYSA-N
XLogP-0.04
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166634079
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(5-phenylpentoxy)oxane-3,4,5-triol
CID 102065433
2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 149471263
(2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169106470
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol
CID 159323009
(2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175930590
(2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177484289
2-(hydroxymethyl)-6-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butoxy]oxane-3,4,5-triol
CID 147053795
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 53469479
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 70273203

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 148709502) is 2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(OCCCCc2ccc(F)cc2)C(O)C(O)C1O.
What is the InChIKey of 2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NWYKCZZODUFYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO6/c17-11-6-4-10(5-7-11)3-1-2-8-22-16-15(21)14(20)13(19)12(9-18)23-16/h4-7,12-16,18-21H,1-3,8-9H2.
What are the key properties of 2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 330.35 g/mol, XLogP of -0.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 148709502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).