3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one

C23H26ClNO7 — CID 143726191

IUPAC3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one
SMILESO=C1NCCC1Oc1ccc(Cc2cc([C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)cc1
InChIInChI=1S/C23H26ClNO7/c24-16-6-3-13(22-21(29)20(28)19(27)18(11-26)32-22)10-14(16)9-12-1-4-15(5-2-12)31-17-7-8-25-23(17)30/h1-6,10,17-22,26-29H,7-9,11H2,(H,25,30)/t17?,18?,19-,20+,21?,22+/m1/s1
InChIKeySSCDTBFBWQRKQT-YCUVTSRXSA-N
MW463.91 g/mol
LogP0.71
Rot. Bonds6

About 3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one

3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one (PubChem CID 143726191) has the molecular formula C23H26ClNO7 and a molecular weight of 463.91 g/mol. Its IUPAC name is 3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one
PubChem CID143726191
Molecular FormulaC23H26ClNO7
Molecular Weight463.91 g/mol
Exact Mass463.14
IUPAC Name3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one
SMILESO=C1NCCC1Oc1ccc(Cc2cc([C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)cc1
InChIInChI=1S/C23H26ClNO7/c24-16-6-3-13(22-21(29)20(28)19(27)18(11-26)32-22)10-14(16)9-12-1-4-15(5-2-12)31-17-7-8-25-23(17)30/h1-6,10,17-22,26-29H,7-9,11H2,(H,25,30)/t17?,18?,19-,20+,21?,22+/m1/s1
InChIKeySSCDTBFBWQRKQT-YCUVTSRXSA-N
XLogP0.71
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15953794
(3R,4R,5S,6R)-2-[3-[[4-(3-bicyclo[3.1.0]hexanyloxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71498872
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2S)-2-methoxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71206755
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxolan-3-yl)oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143419850
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclohexyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56683501
3-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]imidazolidine-2,4-dione
CID 53468416
2-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72671973

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one?
The IUPAC name of 3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one (CID 143726191) is 3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one.
What is the SMILES notation for 3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one?
The canonical SMILES for 3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one is O=C1NCCC1Oc1ccc(Cc2cc([C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)cc1.
What is the InChIKey of 3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one?
The InChIKey is SSCDTBFBWQRKQT-YCUVTSRXSA-N. The full InChI is InChI=1S/C23H26ClNO7/c24-16-6-3-13(22-21(29)20(28)19(27)18(11-26)32-22)10-14(16)9-12-1-4-15(5-2-12)31-17-7-8-25-23(17)30/h1-6,10,17-22,26-29H,7-9,11H2,(H,25,30)/t17?,18?,19-,20+,21?,22+/m1/s1.
What are the key properties of 3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one?
3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one has a molecular weight of 463.91 g/mol, XLogP of 0.71, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one is sourced from PubChem (CID 143726191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).