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

C22H27ClO6S — CID 67382562

IUPAC(2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](S(=O)CC)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO6S/c1-3-28-16-8-5-13(6-9-16)11-15-12-14(7-10-17(15)23)21-19(25)18(24)20(26)22(29-21)30(27)4-2/h5-10,12,18-22,24-26H,3-4,11H2,1-2H3/t18?,19?,20?,21-,22+,30?/m0/s1
InChIKeyUQCUYCVVIWVRHT-WYAWVWAUSA-N
MW454.97 g/mol
LogP2.58
Rot. Bonds7

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

(2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol (PubChem CID 67382562) has the molecular formula C22H27ClO6S and a molecular weight of 454.97 g/mol. Its IUPAC name is (2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol
PubChem CID67382562
Molecular FormulaC22H27ClO6S
Molecular Weight454.97 g/mol
Exact Mass454.12
IUPAC Name(2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](S(=O)CC)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO6S/c1-3-28-16-8-5-13(6-9-16)11-15-12-14(7-10-17(15)23)21-19(25)18(24)20(26)22(29-21)30(27)4-2/h5-10,12,18-22,24-26H,3-4,11H2,1-2H3/t18?,19?,20?,21-,22+,30?/m0/s1
InChIKeyUQCUYCVVIWVRHT-WYAWVWAUSA-N
XLogP2.58
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
(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
(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide
CID 170331805
N-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-N-methylacetamide
CID 66885398
(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,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(4R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 163202917

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol?
The IUPAC name of (2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol (CID 67382562) is (2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol.
What is the SMILES notation for (2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol?
The canonical SMILES for (2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@H]3O[C@H](S(=O)CC)C(O)C(O)C3O)ccc2Cl)cc1.
What is the InChIKey of (2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol?
The InChIKey is UQCUYCVVIWVRHT-WYAWVWAUSA-N. The full InChI is InChI=1S/C22H27ClO6S/c1-3-28-16-8-5-13(6-9-16)11-15-12-14(7-10-17(15)23)21-19(25)18(24)20(26)22(29-21)30(27)4-2/h5-10,12,18-22,24-26H,3-4,11H2,1-2H3/t18?,19?,20?,21-,22+,30?/m0/s1.
What are the key properties of (2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol?
(2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol has a molecular weight of 454.97 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol is sourced from PubChem (CID 67382562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).