(3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol

C22H24F2O5S — CID 59278973

IUPAC(3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESOC[C@H]1S[C@]2(OCc3ccc(Cc4ccc(CC(F)F)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H24F2O5S/c23-18(24)9-13-3-1-12(2-4-13)7-14-5-6-15-11-29-22(16(15)8-14)21(28)20(27)19(26)17(10-25)30-22/h1-6,8,17-21,25-28H,7,9-11H2/t17-,19-,20+,21-,22+/m1/s1
InChIKeyVEGKHSXFRJGTJB-VOFPXKNKSA-N
MW438.49 g/mol
LogP1.96
Rot. Bonds5

About (3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol

(3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (PubChem CID 59278973) has the molecular formula C22H24F2O5S and a molecular weight of 438.49 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol.

Molecular Properties

Compound Name(3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
PubChem CID59278973
Molecular FormulaC22H24F2O5S
Molecular Weight438.49 g/mol
Exact Mass438.13
IUPAC Name(3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESOC[C@H]1S[C@]2(OCc3ccc(Cc4ccc(CC(F)F)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H24F2O5S/c23-18(24)9-13-3-1-12(2-4-13)7-14-5-6-15-11-29-22(16(15)8-14)21(28)20(27)19(26)17(10-25)30-22/h1-6,8,17-21,25-28H,7,9-11H2/t17-,19-,20+,21-,22+/m1/s1
InChIKeyVEGKHSXFRJGTJB-VOFPXKNKSA-N
XLogP1.96
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The IUPAC name of (3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (CID 59278973) is (3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol.
What is the SMILES notation for (3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The canonical SMILES for (3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is OC[C@H]1S[C@]2(OCc3ccc(Cc4ccc(CC(F)F)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The InChIKey is VEGKHSXFRJGTJB-VOFPXKNKSA-N. The full InChI is InChI=1S/C22H24F2O5S/c23-18(24)9-13-3-1-12(2-4-13)7-14-5-6-15-11-29-22(16(15)8-14)21(28)20(27)19(26)17(10-25)30-22/h1-6,8,17-21,25-28H,7,9-11H2/t17-,19-,20+,21-,22+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol has a molecular weight of 438.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 59278973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).