2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C31H48FNO17 — CID 90339041

IUPAC2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1OC(COC2OC(CO)C(O)C(OC3CN(Cc4ccc(F)cc4)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C31H48FNO17/c1-13-21(37)28(50-31-26(42)25(41)22(38)17(10-35)48-31)24(40)19(45-13)12-44-30-27(43)29(23(39)18(11-36)47-30)49-20-8-33(7-16(9-34)46-20)6-14-2-4-15(32)5-3-14/h2-5,13,16-31,34-43H,6-12H2,1H3
InChIKeyYEOWQJULSHSXBE-UHFFFAOYSA-N
MW725.71 g/mol
LogP-5.12
Rot. Bonds12

About 2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90339041) has the molecular formula C31H48FNO17 and a molecular weight of 725.71 g/mol. Its IUPAC name is 2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID90339041
Molecular FormulaC31H48FNO17
Molecular Weight725.71 g/mol
Exact Mass725.29
IUPAC Name2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1OC(COC2OC(CO)C(O)C(OC3CN(Cc4ccc(F)cc4)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C31H48FNO17/c1-13-21(37)28(50-31-26(42)25(41)22(38)17(10-35)48-31)24(40)19(45-13)12-44-30-27(43)29(23(39)18(11-36)47-30)49-20-8-33(7-16(9-34)46-20)6-14-2-4-15(32)5-3-14/h2-5,13,16-31,34-43H,6-12H2,1H3
InChIKeyYEOWQJULSHSXBE-UHFFFAOYSA-N
XLogP-5.12
TPSA270.15 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.71
LogP ≤ 5-5.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze 2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90339041) is 2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1OC(COC2OC(CO)C(O)C(OC3CN(Cc4ccc(F)cc4)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O.
What is the InChIKey of 2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YEOWQJULSHSXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48FNO17/c1-13-21(37)28(50-31-26(42)25(41)22(38)17(10-35)48-31)24(40)19(45-13)12-44-30-27(43)29(23(39)18(11-36)47-30)49-20-8-33(7-16(9-34)46-20)6-14-2-4-15(32)5-3-14/h2-5,13,16-31,34-43H,6-12H2,1H3.
What are the key properties of 2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 725.71 g/mol, XLogP of -5.12, 12 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[4-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)morpholin-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90339041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).