2-(hydroxymethyl)-6-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butoxy]oxane-3,4,5-triol

C24H29F3O7 — CID 147053795

IUPAC2-(hydroxymethyl)-6-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butoxy]oxane-3,4,5-triol
SMILESOCC1OC(OCCCCc2ccc(OCc3cccc(C(F)(F)F)c3)cc2)C(O)C(O)C1O
InChIInChI=1S/C24H29F3O7/c25-24(26,27)17-6-3-5-16(12-17)14-33-18-9-7-15(8-10-18)4-1-2-11-32-23-22(31)21(30)20(29)19(13-28)34-23/h3,5-10,12,19-23,28-31H,1-2,4,11,13-14H2
InChIKeyBBVLYGXRFAQGHT-UHFFFAOYSA-N
MW486.48 g/mol
LogP2.42
Rot. Bonds10

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

2-(hydroxymethyl)-6-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butoxy]oxane-3,4,5-triol (PubChem CID 147053795) has the molecular formula C24H29F3O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butoxy]oxane-3,4,5-triol
PubChem CID147053795
Molecular FormulaC24H29F3O7
Molecular Weight486.48 g/mol
Exact Mass486.19
IUPAC Name2-(hydroxymethyl)-6-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butoxy]oxane-3,4,5-triol
SMILESOCC1OC(OCCCCc2ccc(OCc3cccc(C(F)(F)F)c3)cc2)C(O)C(O)C1O
InChIInChI=1S/C24H29F3O7/c25-24(26,27)17-6-3-5-16(12-17)14-33-18-9-7-15(8-10-18)4-1-2-11-32-23-22(31)21(30)20(29)19(13-28)34-23/h3,5-10,12,19-23,28-31H,1-2,4,11,13-14H2
InChIKeyBBVLYGXRFAQGHT-UHFFFAOYSA-N
XLogP2.42
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol
CID 159323009
3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-ol
CID 15059584
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(5-phenylpentoxy)oxane-3,4,5-triol
CID 102065433
2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 148709502
2-(hydroxymethyl)-6-[4-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4,5-triol
CID 56681453
(3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol
CID 135035163
(3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol
CID 118603267
(2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166634079
3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]propan-1-amine;hydrochloride
CID 139814631
2-[4-[3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]phenoxy]acetic acid
CID 71717831
(2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68537800
dibenzyl 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl phosphite
CID 146479560

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butoxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butoxy]oxane-3,4,5-triol (CID 147053795) is 2-(hydroxymethyl)-6-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butoxy]oxane-3,4,5-triol is OCC1OC(OCCCCc2ccc(OCc3cccc(C(F)(F)F)c3)cc2)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butoxy]oxane-3,4,5-triol?
The InChIKey is BBVLYGXRFAQGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O7/c25-24(26,27)17-6-3-5-16(12-17)14-33-18-9-7-15(8-10-18)4-1-2-11-32-23-22(31)21(30)20(29)19(13-28)34-23/h3,5-10,12,19-23,28-31H,1-2,4,11,13-14H2.
What are the key properties of 2-(hydroxymethyl)-6-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butoxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butoxy]oxane-3,4,5-triol has a molecular weight of 486.48 g/mol, XLogP of 2.42, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butoxy]oxane-3,4,5-triol is sourced from PubChem (CID 147053795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).