(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

C22H27ClO7 — CID 126963547

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO7/c1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22/h4-9,11,18-21,24-27H,3,10,12H2,1-2H3/t18-,19-,20-,21-,22+/m1/s1
InChIKeyGKTWLVVOULBRDU-LMYCIYFBSA-N
MW438.90 g/mol
LogP1.60
Rot. Bonds7

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (PubChem CID 126963547) has the molecular formula C22H27ClO7 and a molecular weight of 438.90 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
PubChem CID126963547
Molecular FormulaC22H27ClO7
Molecular Weight438.90 g/mol
Exact Mass438.14
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO7/c1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22/h4-9,11,18-21,24-27H,3,10,12H2,1-2H3/t18-,19-,20-,21-,22+/m1/s1
InChIKeyGKTWLVVOULBRDU-LMYCIYFBSA-N
XLogP1.60
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-prop-2-enoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 86729319
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane-3,4,5-triol
CID 67891768
(3R,4S,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,6-bis(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 155645905
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 134331209
[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane
CID 160684470
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 90127754
2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 90877256
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123655223
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
CID 126752020
(2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 56599351
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175393047
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 123355287

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (CID 126963547) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The InChIKey is GKTWLVVOULBRDU-LMYCIYFBSA-N. The full InChI is InChI=1S/C22H27ClO7/c1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22/h4-9,11,18-21,24-27H,3,10,12H2,1-2H3/t18-,19-,20-,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol has a molecular weight of 438.90 g/mol, XLogP of 1.60, 7 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-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 126963547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).