(2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H23ClO7 — CID 154638802

IUPAC(2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Oc2ccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2Cl)cc1
InChIInChI=1S/C20H23ClO7/c1-2-26-12-4-6-13(7-5-12)27-15-8-3-11(9-14(15)21)20-19(25)18(24)17(23)16(10-22)28-20/h3-9,16-20,22-25H,2,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyYRVIRWSECSGEGM-OBKDMQGPSA-N
MW410.85 g/mol
LogP2.05
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 154638802) has the molecular formula C20H23ClO7 and a molecular weight of 410.85 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID154638802
Molecular FormulaC20H23ClO7
Molecular Weight410.85 g/mol
Exact Mass410.11
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Oc2ccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2Cl)cc1
InChIInChI=1S/C20H23ClO7/c1-2-26-12-4-6-13(7-5-12)27-15-8-3-11(9-14(15)21)20-19(25)18(24)17(23)16(10-22)28-20/h3-9,16-20,22-25H,2,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyYRVIRWSECSGEGM-OBKDMQGPSA-N
XLogP2.05
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 155899284
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
(2R,3R,4R,5S,6R)-2-[3-[(3-bromo-4-ethoxyphenyl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134256538
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 71491052
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate
CID 123509847
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxybutoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927485
bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);ethanol;methane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;dihydrate
CID 158649042

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 154638802) is (2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Oc2ccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YRVIRWSECSGEGM-OBKDMQGPSA-N. The full InChI is InChI=1S/C20H23ClO7/c1-2-26-12-4-6-13(7-5-12)27-15-8-3-11(9-14(15)21)20-19(25)18(24)17(23)16(10-22)28-20/h3-9,16-20,22-25H,2,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 410.85 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 154638802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).