2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol

C21H31FO9 — CID 123856654

IUPAC2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1CC(O)C(O)C(COC2CC(CO)OC(c3cccc(OCCF)c3)C2O)O1
InChIInChI=1S/C21H31FO9/c22-4-5-28-13-3-1-2-12(6-13)21-20(27)17(8-15(10-24)31-21)29-11-18-19(26)16(25)7-14(9-23)30-18/h1-3,6,14-21,23-27H,4-5,7-11H2
InChIKeyATRBTOJJMCOPDX-UHFFFAOYSA-N
MW446.47 g/mol
LogP-0.53
Rot. Bonds9

About 2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol

2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 123856654) has the molecular formula C21H31FO9 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID123856654
Molecular FormulaC21H31FO9
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Name2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1CC(O)C(O)C(COC2CC(CO)OC(c3cccc(OCCF)c3)C2O)O1
InChIInChI=1S/C21H31FO9/c22-4-5-28-13-3-1-2-12(6-13)21-20(27)17(8-15(10-24)31-21)29-11-18-19(26)16(25)7-14(9-23)30-18/h1-3,6,14-21,23-27H,4-5,7-11H2
InChIKeyATRBTOJJMCOPDX-UHFFFAOYSA-N
XLogP-0.53
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol (CID 123856654) is 2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol is OCC1CC(O)C(O)C(COC2CC(CO)OC(c3cccc(OCCF)c3)C2O)O1.
What is the InChIKey of 2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is ATRBTOJJMCOPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FO9/c22-4-5-28-13-3-1-2-12(6-13)21-20(27)17(8-15(10-24)31-21)29-11-18-19(26)16(25)7-14(9-23)30-18/h1-3,6,14-21,23-27H,4-5,7-11H2.
What are the key properties of 2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol?
2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 446.47 g/mol, XLogP of -0.53, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 123856654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).