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

C22H23F3O5S — CID 59278941

IUPAC(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESCc1cc2c(cc1Cc1ccc(C(F)(F)F)cc1)[C@]1(OC2)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H23F3O5S/c1-11-6-14-10-30-21(20(29)19(28)18(27)17(9-26)31-21)16(14)8-13(11)7-12-2-4-15(5-3-12)22(23,24)25/h2-6,8,17-20,26-29H,7,9-10H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyFEOTWCACPQWEAN-ADAARDCZSA-N
MW456.48 g/mol
LogP2.48
Rot. Bonds3

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

(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (PubChem CID 59278941) has the molecular formula C22H23F3O5S and a molecular weight of 456.48 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol.

Molecular Properties

Compound Name(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
PubChem CID59278941
Molecular FormulaC22H23F3O5S
Molecular Weight456.48 g/mol
Exact Mass456.12
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESCc1cc2c(cc1Cc1ccc(C(F)(F)F)cc1)[C@]1(OC2)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H23F3O5S/c1-11-6-14-10-30-21(20(29)19(28)18(27)17(9-26)31-21)16(14)8-13(11)7-12-2-4-15(5-3-12)22(23,24)25/h2-6,8,17-20,26-29H,7,9-10H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyFEOTWCACPQWEAN-ADAARDCZSA-N
XLogP2.48
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]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)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The IUPAC name of (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (CID 59278941) is (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]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)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The canonical SMILES for (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is Cc1cc2c(cc1Cc1ccc(C(F)(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)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The InChIKey is FEOTWCACPQWEAN-ADAARDCZSA-N. The full InChI is InChI=1S/C22H23F3O5S/c1-11-6-14-10-30-21(20(29)19(28)18(27)17(9-26)31-21)16(14)8-13(11)7-12-2-4-15(5-3-12)22(23,24)25/h2-6,8,17-20,26-29H,7,9-10H2,1H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol has a molecular weight of 456.48 g/mol, XLogP of 2.48, 3 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)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 59278941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).