(2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol

C21H31ClO8S — CID 11511308

IUPAC(2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol
SMILESCCOC1CCC(Oc2cc([C@@H]3O[C@H](CS(C)(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)CC1
InChIInChI=1S/C21H31ClO8S/c1-3-28-13-5-7-14(8-6-13)29-16-10-12(4-9-15(16)22)21-20(25)19(24)18(23)17(30-21)11-31(2,26)27/h4,9-10,13-14,17-21,23-25H,3,5-8,11H2,1-2H3/t13?,14?,17-,18-,19+,20-,21+/m1/s1
InChIKeyBSGLITGTPHJPSP-DMDCGFLWSA-N
MW478.99 g/mol
LogP1.63
Rot. Bonds7

About (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol (PubChem CID 11511308) has the molecular formula C21H31ClO8S and a molecular weight of 478.99 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol
PubChem CID11511308
Molecular FormulaC21H31ClO8S
Molecular Weight478.99 g/mol
Exact Mass478.14
IUPAC Name(2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol
SMILESCCOC1CCC(Oc2cc([C@@H]3O[C@H](CS(C)(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)CC1
InChIInChI=1S/C21H31ClO8S/c1-3-28-13-5-7-14(8-6-13)29-16-10-12(4-9-15(16)22)21-20(25)19(24)18(23)17(30-21)11-31(2,26)27/h4,9-10,13-14,17-21,23-25H,3,5-8,11H2,1-2H3/t13?,14?,17-,18-,19+,20-,21+/m1/s1
InChIKeyBSGLITGTPHJPSP-DMDCGFLWSA-N
XLogP1.63
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.99
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile
CID 143181942
(2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 143181935
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58596990
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol
CID 58597057
(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-[3-(1-adamantyloxy)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58597025
2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143172068
2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 90785485
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
(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,6R)-2-[4-chloro-3-[[4-(2-cyclohexyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56683501
[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-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol (CID 11511308) is (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol is CCOC1CCC(Oc2cc([C@@H]3O[C@H](CS(C)(=O)=O)[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-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol?
The InChIKey is BSGLITGTPHJPSP-DMDCGFLWSA-N. The full InChI is InChI=1S/C21H31ClO8S/c1-3-28-13-5-7-14(8-6-13)29-16-10-12(4-9-15(16)22)21-20(25)19(24)18(23)17(30-21)11-31(2,26)27/h4,9-10,13-14,17-21,23-25H,3,5-8,11H2,1-2H3/t13?,14?,17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol has a molecular weight of 478.99 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11511308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).