(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol

C18H19F3O7 — CID 57163765

IUPAC(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@@](O)(c2cccc3ccccc23)[C@H](O)[C@@H](O)[C@]1(O)OCC(F)(F)F
InChIInChI=1S/C18H19F3O7/c19-16(20,21)9-27-18(26)13(8-22)28-17(25,14(23)15(18)24)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-15,22-26H,8-9H2/t13-,14-,15-,17+,18-/m1/s1
InChIKeyISBYARZYVUFDRX-IFCWYPFCSA-N
MW404.34 g/mol
LogP0.37
Rot. Bonds4

About (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol

(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol (PubChem CID 57163765) has the molecular formula C18H19F3O7 and a molecular weight of 404.34 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol
PubChem CID57163765
Molecular FormulaC18H19F3O7
Molecular Weight404.34 g/mol
Exact Mass404.11
IUPAC Name(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@@](O)(c2cccc3ccccc23)[C@H](O)[C@@H](O)[C@]1(O)OCC(F)(F)F
InChIInChI=1S/C18H19F3O7/c19-16(20,21)9-27-18(26)13(8-22)28-17(25,14(23)15(18)24)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-15,22-26H,8-9H2/t13-,14-,15-,17+,18-/m1/s1
InChIKeyISBYARZYVUFDRX-IFCWYPFCSA-N
XLogP0.37
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol (CID 57163765) is (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol is OC[C@H]1O[C@@](O)(c2cccc3ccccc23)[C@H](O)[C@@H](O)[C@]1(O)OCC(F)(F)F.
What is the InChIKey of (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol?
The InChIKey is ISBYARZYVUFDRX-IFCWYPFCSA-N. The full InChI is InChI=1S/C18H19F3O7/c19-16(20,21)9-27-18(26)13(8-22)28-17(25,14(23)15(18)24)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-15,22-26H,8-9H2/t13-,14-,15-,17+,18-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol?
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol has a molecular weight of 404.34 g/mol, XLogP of 0.37, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-naphthalen-1-yl-5-(2,2,2-trifluoroethoxy)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 57163765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).