(2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol

C20H23ClO6 — CID 166639277

IUPAC(2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol
SMILESCCOc1ccc(Cc2cc(C(O)[C@@H]3O[C@@H](O)[C@@H](O)[C@@H]3O)ccc2Cl)cc1
InChIInChI=1S/C20H23ClO6/c1-2-26-14-6-3-11(4-7-14)9-13-10-12(5-8-15(13)21)16(22)19-17(23)18(24)20(25)27-19/h3-8,10,16-20,22-25H,2,9H2,1H3/t16?,17-,18-,19-,20+/m0/s1
InChIKeyACPXDCKNYBGLEV-SHFWLMCQSA-N
MW394.85 g/mol
LogP1.80
Rot. Bonds6

About (2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol

(2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol (PubChem CID 166639277) has the molecular formula C20H23ClO6 and a molecular weight of 394.85 g/mol. Its IUPAC name is (2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol
PubChem CID166639277
Molecular FormulaC20H23ClO6
Molecular Weight394.85 g/mol
Exact Mass394.12
IUPAC Name(2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol
SMILESCCOc1ccc(Cc2cc(C(O)[C@@H]3O[C@@H](O)[C@@H](O)[C@@H]3O)ccc2Cl)cc1
InChIInChI=1S/C20H23ClO6/c1-2-26-14-6-3-11(4-7-14)9-13-10-12(5-8-15(13)21)16(22)19-17(23)18(24)20(25)27-19/h3-8,10,16-20,22-25H,2,9H2,1H3/t16?,17-,18-,19-,20+/m0/s1
InChIKeyACPXDCKNYBGLEV-SHFWLMCQSA-N
XLogP1.80
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 163202917
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175393047
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
CID 126752020
(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
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol
CID 144637146
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3,4,5,6-pentahydroxyhexan-2-one
CID 169451490
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol?
The IUPAC name of (2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol (CID 166639277) is (2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol.
What is the SMILES notation for (2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol?
The canonical SMILES for (2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol is CCOc1ccc(Cc2cc(C(O)[C@@H]3O[C@@H](O)[C@@H](O)[C@@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol?
The InChIKey is ACPXDCKNYBGLEV-SHFWLMCQSA-N. The full InChI is InChI=1S/C20H23ClO6/c1-2-26-14-6-3-11(4-7-14)9-13-10-12(5-8-15(13)21)16(22)19-17(23)18(24)20(25)27-19/h3-8,10,16-20,22-25H,2,9H2,1H3/t16?,17-,18-,19-,20+/m0/s1.
What are the key properties of (2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol?
(2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol has a molecular weight of 394.85 g/mol, XLogP of 1.80, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol is sourced from PubChem (CID 166639277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).