(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol

C18H19F3O7 — CID 54556781

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2ccc(OCC(F)(F)F)c3ccccc23)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H19F3O7/c19-18(20,21)8-26-11-5-6-12(10-4-2-1-3-9(10)11)27-17-16(25)15(24)14(23)13(7-22)28-17/h1-6,13-17,22-25H,7-8H2/t13-,14+,15+,16-,17-/m1/s1
InChIKeyZNSMRFWZMPZSAW-DRRXZNNHSA-N
MW404.34 g/mol
LogP0.96
Rot. Bonds5

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol (PubChem CID 54556781) has the molecular formula C18H19F3O7 and a molecular weight of 404.34 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol
PubChem CID54556781
Molecular FormulaC18H19F3O7
Molecular Weight404.34 g/mol
Exact Mass404.11
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2ccc(OCC(F)(F)F)c3ccccc23)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H19F3O7/c19-18(20,21)8-26-11-5-6-12(10-4-2-1-3-9(10)11)27-17-16(25)15(24)14(23)13(7-22)28-17/h1-6,13-17,22-25H,7-8H2/t13-,14+,15+,16-,17-/m1/s1
InChIKeyZNSMRFWZMPZSAW-DRRXZNNHSA-N
XLogP0.96
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162936765
2-[2-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]acetic acid
CID 71717239
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioamide
CID 54443882
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol
CID 155412739
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol (CID 54556781) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2ccc(OCC(F)(F)F)c3ccccc23)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol?
The InChIKey is ZNSMRFWZMPZSAW-DRRXZNNHSA-N. The full InChI is InChI=1S/C18H19F3O7/c19-18(20,21)8-26-11-5-6-12(10-4-2-1-3-9(10)11)27-17-16(25)15(24)14(23)13(7-22)28-17/h1-6,13-17,22-25H,7-8H2/t13-,14+,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol has a molecular weight of 404.34 g/mol, XLogP of 0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 54556781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).