(3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol

C15H21FO7 — CID 18637692

IUPAC(3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol
SMILESCOc1ccc(C(C)O[C@H]2[C@@H](O)C(O)O[C@H](CO)[C@@]2(O)F)cc1
InChIInChI=1S/C15H21FO7/c1-8(9-3-5-10(21-2)6-4-9)22-13-12(18)14(19)23-11(7-17)15(13,16)20/h3-6,8,11-14,17-20H,7H2,1-2H3/t8?,11-,12-,13+,14?,15+/m1/s1
InChIKeyLLJPEAKMNJWCCE-INSZFBPISA-N
MW332.32 g/mol
LogP-0.13
Rot. Bonds5

About (3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol

(3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol (PubChem CID 18637692) has the molecular formula C15H21FO7 and a molecular weight of 332.32 g/mol. Its IUPAC name is (3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol
PubChem CID18637692
Molecular FormulaC15H21FO7
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name(3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol
SMILESCOc1ccc(C(C)O[C@H]2[C@@H](O)C(O)O[C@H](CO)[C@@]2(O)F)cc1
InChIInChI=1S/C15H21FO7/c1-8(9-3-5-10(21-2)6-4-9)22-13-12(18)14(19)23-11(7-17)15(13,16)20/h3-6,8,11-14,17-20H,7H2,1-2H3/t8?,11-,12-,13+,14?,15+/m1/s1
InChIKeyLLJPEAKMNJWCCE-INSZFBPISA-N
XLogP-0.13
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol?
The IUPAC name of (3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol (CID 18637692) is (3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol is COc1ccc(C(C)O[C@H]2[C@@H](O)C(O)O[C@H](CO)[C@@]2(O)F)cc1.
What is the InChIKey of (3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol?
The InChIKey is LLJPEAKMNJWCCE-INSZFBPISA-N. The full InChI is InChI=1S/C15H21FO7/c1-8(9-3-5-10(21-2)6-4-9)22-13-12(18)14(19)23-11(7-17)15(13,16)20/h3-6,8,11-14,17-20H,7H2,1-2H3/t8?,11-,12-,13+,14?,15+/m1/s1.
What are the key properties of (3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol?
(3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol has a molecular weight of 332.32 g/mol, XLogP of -0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol is sourced from PubChem (CID 18637692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).