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

C23H26F2O5S — CID 59278923

IUPAC(3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESCc1cc2c(cc1Cc1ccc(CC(F)F)cc1)[C@]1(OC2)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H26F2O5S/c1-12-6-16-11-30-23(22(29)21(28)20(27)18(10-26)31-23)17(16)9-15(12)7-13-2-4-14(5-3-13)8-19(24)25/h2-6,9,18-22,26-29H,7-8,10-11H2,1H3/t18-,20-,21+,22-,23+/m1/s1
InChIKeyZCVIEEFDTDDXIV-IFPLKCGESA-N
MW452.52 g/mol
LogP2.27
Rot. Bonds5

About (3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)-6-methylspiro[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)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (PubChem CID 59278923) has the molecular formula C23H26F2O5S and a molecular weight of 452.52 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)-6-methylspiro[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)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
PubChem CID59278923
Molecular FormulaC23H26F2O5S
Molecular Weight452.52 g/mol
Exact Mass452.15
IUPAC Name(3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESCc1cc2c(cc1Cc1ccc(CC(F)F)cc1)[C@]1(OC2)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H26F2O5S/c1-12-6-16-11-30-23(22(29)21(28)20(27)18(10-26)31-23)17(16)9-15(12)7-13-2-4-14(5-3-13)8-19(24)25/h2-6,9,18-22,26-29H,7-8,10-11H2,1H3/t18-,20-,21+,22-,23+/m1/s1
InChIKeyZCVIEEFDTDDXIV-IFPLKCGESA-N
XLogP2.27
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.27
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)-6-methylspiro[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)-6-methylspiro[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)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (CID 59278923) is (3S,3'R,4'S,5'S,6'R)-5-[[4-(2,2-difluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)-6-methylspiro[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)-6-methylspiro[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)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is Cc1cc2c(cc1Cc1ccc(CC(F)F)cc1)[C@]1(OC2)S[C@H](CO)[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)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The InChIKey is ZCVIEEFDTDDXIV-IFPLKCGESA-N. The full InChI is InChI=1S/C23H26F2O5S/c1-12-6-16-11-30-23(22(29)21(28)20(27)18(10-26)31-23)17(16)9-15(12)7-13-2-4-14(5-3-13)8-19(24)25/h2-6,9,18-22,26-29H,7-8,10-11H2,1H3/t18-,20-,21+,22-,23+/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)-6-methylspiro[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)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol has a molecular weight of 452.52 g/mol, XLogP of 2.27, 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)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 59278923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).