(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H26ClFO6 — CID 71076859

IUPAC(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(F)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1
InChIInChI=1S/C23H26ClFO6/c1-11(25)13-4-2-12(3-5-13)8-14-9-16(15-6-7-30-22(15)18(14)24)23-21(29)20(28)19(27)17(10-26)31-23/h2-5,9,11,17,19-21,23,26-29H,6-8,10H2,1H3/t11?,17-,19-,20+,21-,23+/m1/s1
InChIKeyVYWVYCQZDBDHHD-AKTYQGGNSA-N
MW452.91 g/mol
LogP2.41
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71076859) has the molecular formula C23H26ClFO6 and a molecular weight of 452.91 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71076859
Molecular FormulaC23H26ClFO6
Molecular Weight452.91 g/mol
Exact Mass452.14
IUPAC Name(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(F)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1
InChIInChI=1S/C23H26ClFO6/c1-11(25)13-4-2-12(3-5-13)8-14-9-16(15-6-7-30-22(15)18(14)24)23-21(29)20(28)19(27)17(10-26)31-23/h2-5,9,11,17,19-21,23,26-29H,6-8,10H2,1H3/t11?,17-,19-,20+,21-,23+/m1/s1
InChIKeyVYWVYCQZDBDHHD-AKTYQGGNSA-N
XLogP2.41
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71076859) is (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(F)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VYWVYCQZDBDHHD-AKTYQGGNSA-N. The full InChI is InChI=1S/C23H26ClFO6/c1-11(25)13-4-2-12(3-5-13)8-14-9-16(15-6-7-30-22(15)18(14)24)23-21(29)20(28)19(27)17(10-26)31-23/h2-5,9,11,17,19-21,23,26-29H,6-8,10H2,1H3/t11?,17-,19-,20+,21-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 452.91 g/mol, XLogP of 2.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71076859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).