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

C23H27ClO7 — CID 71076863

IUPAC(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(O)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1
InChIInChI=1S/C23H27ClO7/c1-11(26)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(10-25)31-23/h2-5,9,11,17,19-21,23,25-29H,6-8,10H2,1H3/t11?,17-,19-,20+,21-,23+/m1/s1
InChIKeyMUQKWBFLMQLPFB-AKTYQGGNSA-N
MW450.92 g/mol
LogP1.43
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-hydroxyethyl)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-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71076863) has the molecular formula C23H27ClO7 and a molecular weight of 450.92 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-hydroxyethyl)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-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71076863
Molecular FormulaC23H27ClO7
Molecular Weight450.92 g/mol
Exact Mass450.14
IUPAC Name(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(O)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1
InChIInChI=1S/C23H27ClO7/c1-11(26)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(10-25)31-23/h2-5,9,11,17,19-21,23,25-29H,6-8,10H2,1H3/t11?,17-,19-,20+,21-,23+/m1/s1
InChIKeyMUQKWBFLMQLPFB-AKTYQGGNSA-N
XLogP1.43
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076953
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110878
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076971
2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002423
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076929
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(2-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076864
2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile
CID 78002426
2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002342
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-hydroxycyclopropyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171068562
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473015
2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002472
2-[4-chloro-5-[(4-ethenylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78089067

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-hydroxyethyl)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-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71076863) is (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(O)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-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MUQKWBFLMQLPFB-AKTYQGGNSA-N. The full InChI is InChI=1S/C23H27ClO7/c1-11(26)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(10-25)31-23/h2-5,9,11,17,19-21,23,25-29H,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-hydroxyethyl)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-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 450.92 g/mol, XLogP of 1.43, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71076863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).