(2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H23ClO6S — CID 71110789

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)SCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23ClO6S/c22-14-3-2-12(21-20(26)19(25)18(24)16(10-23)28-21)9-13(14)7-11-1-4-15-17(8-11)29-6-5-27-15/h1-4,8-9,16,18-21,23-26H,5-7,10H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyQFKHENQOLBDBLO-RQXATKFSSA-N
MW438.93 g/mol
LogP1.93
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71110789) has the molecular formula C21H23ClO6S and a molecular weight of 438.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71110789
Molecular FormulaC21H23ClO6S
Molecular Weight438.93 g/mol
Exact Mass438.09
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)SCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23ClO6S/c22-14-3-2-12(21-20(26)19(25)18(24)16(10-23)28-21)9-13(14)7-11-1-4-15-17(8-11)29-6-5-27-15/h1-4,8-9,16,18-21,23-26H,5-7,10H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyQFKHENQOLBDBLO-RQXATKFSSA-N
XLogP1.93
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71110789) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)SCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QFKHENQOLBDBLO-RQXATKFSSA-N. The full InChI is InChI=1S/C21H23ClO6S/c22-14-3-2-12(21-20(26)19(25)18(24)16(10-23)28-21)9-13(14)7-11-1-4-15-17(8-11)29-6-5-27-15/h1-4,8-9,16,18-21,23-26H,5-7,10H2/t16-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 438.93 g/mol, XLogP of 1.93, 4 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-(2,3-dihydro-1,4-benzoxathiin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71110789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).