(2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

C19H20ClFO6 — CID 11711033

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1ccc(Oc2cc([C@@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C19H20ClFO6/c1-25-11-3-5-12(6-4-11)26-14-8-10(2-7-13(14)20)19-18(24)17(23)16(21)15(9-22)27-19/h2-8,15-19,22-24H,9H2,1H3/t15-,16-,17+,18-,19+/m1/s1
InChIKeyHYCIEIWOQFYNPA-FQBWVUSXSA-N
MW398.81 g/mol
LogP2.63
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 11711033) has the molecular formula C19H20ClFO6 and a molecular weight of 398.81 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID11711033
Molecular FormulaC19H20ClFO6
Molecular Weight398.81 g/mol
Exact Mass398.09
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1ccc(Oc2cc([C@@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C19H20ClFO6/c1-25-11-3-5-12(6-4-11)26-14-8-10(2-7-13(14)20)19-18(24)17(23)16(21)15(9-22)27-19/h2-8,15-19,22-24H,9H2,1H3/t15-,16-,17+,18-,19+/m1/s1
InChIKeyHYCIEIWOQFYNPA-FQBWVUSXSA-N
XLogP2.63
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol (CID 11711033) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is COc1ccc(Oc2cc([C@@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is HYCIEIWOQFYNPA-FQBWVUSXSA-N. The full InChI is InChI=1S/C19H20ClFO6/c1-25-11-3-5-12(6-4-11)26-14-8-10(2-7-13(14)20)19-18(24)17(23)16(21)15(9-22)27-19/h2-8,15-19,22-24H,9H2,1H3/t15-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 398.81 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 11711033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).