(2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol

C22H27ClO7 — CID 67382995

IUPAC(2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol
SMILESCCOc1ccc(C(CO)c2cc([C@@H]3O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO7/c1-3-29-14-7-4-12(5-8-14)16(11-24)15-10-13(6-9-17(15)23)21-19(26)18(25)20(27)22(28-2)30-21/h4-10,16,18-22,24-27H,3,11H2,1-2H3/t16?,18-,19-,20+,21+,22+/m1/s1
InChIKeyOVMYETGARVRILT-DHEHPGTOSA-N
MW438.90 g/mol
LogP1.99
Rot. Bonds7

About (2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 67382995) has the molecular formula C22H27ClO7 and a molecular weight of 438.90 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol
PubChem CID67382995
Molecular FormulaC22H27ClO7
Molecular Weight438.90 g/mol
Exact Mass438.14
IUPAC Name(2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol
SMILESCCOc1ccc(C(CO)c2cc([C@@H]3O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO7/c1-3-29-14-7-4-12(5-8-14)16(11-24)15-10-13(6-9-17(15)23)21-19(26)18(25)20(27)22(28-2)30-21/h4-10,16,18-22,24-27H,3,11H2,1-2H3/t16?,18-,19-,20+,21+,22+/m1/s1
InChIKeyOVMYETGARVRILT-DHEHPGTOSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 45485093
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 87274444
(2R,3R,4R,5R,6R)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 87190552
(4R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 163202917
(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,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,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 89451490
(3R,4R,5S,6S)-2-[4-chloro-3-[[4-(3-methoxyiminopropoxy)phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 123544026
(2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154638802
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 155899284

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol (CID 67382995) is (2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol is CCOc1ccc(C(CO)c2cc([C@@H]3O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is OVMYETGARVRILT-DHEHPGTOSA-N. The full InChI is InChI=1S/C22H27ClO7/c1-3-29-14-7-4-12(5-8-14)16(11-24)15-10-13(6-9-17(15)23)21-19(26)18(25)20(27)22(28-2)30-21/h4-10,16,18-22,24-27H,3,11H2,1-2H3/t16?,18-,19-,20+,21+,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol?
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 438.90 g/mol, XLogP of 1.99, 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,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 67382995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).