(2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol

C21H23ClO7S — CID 71110873

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23ClO7S/c1-30-21-19(26)17(24)18(25)20(29-21)12-8-11(13(22)9-14(12)23)6-10-2-3-15-16(7-10)28-5-4-27-15/h2-3,7-9,17-21,23-26H,4-6H2,1H3/t17-,18-,19+,20+,21-/m1/s1
InChIKeyGSFKYLKIWBEFHC-CRSSMBPESA-N
MW454.93 g/mol
LogP2.25
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 71110873) has the molecular formula C21H23ClO7S and a molecular weight of 454.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID71110873
Molecular FormulaC21H23ClO7S
Molecular Weight454.93 g/mol
Exact Mass454.09
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23ClO7S/c1-30-21-19(26)17(24)18(25)20(29-21)12-8-11(13(22)9-14(12)23)6-10-2-3-15-16(7-10)28-5-4-27-15/h2-3,7-9,17-21,23-26H,4-6H2,1H3/t17-,18-,19+,20+,21-/m1/s1
InChIKeyGSFKYLKIWBEFHC-CRSSMBPESA-N
XLogP2.25
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 146246666
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 66562003
(3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol
CID 170242742
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71502482
(2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol
CID 170242422
(3aS,5S,6R,6aS)-5-[[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 90073688
(3R,4R,5S,6R)-2-[4-chloro-3-[(4-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 139551163
[(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate
CID 129287881
5-[(2-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 141276691
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 52914178
(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 150527750
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol
CID 70872926

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol (CID 71110873) is (2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol is CS[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is GSFKYLKIWBEFHC-CRSSMBPESA-N. The full InChI is InChI=1S/C21H23ClO7S/c1-30-21-19(26)17(24)18(25)20(29-21)12-8-11(13(22)9-14(12)23)6-10-2-3-15-16(7-10)28-5-4-27-15/h2-3,7-9,17-21,23-26H,4-6H2,1H3/t17-,18-,19+,20+,21-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 454.93 g/mol, XLogP of 2.25, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxyphenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 71110873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).