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

C21H21F3O5S — CID 59279036

IUPAC(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESOC[C@H]1S[C@]2(OCc3ccc(Cc4ccc(C(F)(F)F)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21F3O5S/c22-21(23,24)14-5-2-11(3-6-14)7-12-1-4-13-10-29-20(15(13)8-12)19(28)18(27)17(26)16(9-25)30-20/h1-6,8,16-19,25-28H,7,9-10H2/t16-,17-,18+,19-,20+/m1/s1
InChIKeyMTIJMMFDCUUVMP-OBKDMQGPSA-N
MW442.46 g/mol
LogP2.17
Rot. Bonds3

About (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-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)-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (PubChem CID 59279036) has the molecular formula C21H21F3O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-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)-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
PubChem CID59279036
Molecular FormulaC21H21F3O5S
Molecular Weight442.46 g/mol
Exact Mass442.11
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESOC[C@H]1S[C@]2(OCc3ccc(Cc4ccc(C(F)(F)F)cc4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21F3O5S/c22-21(23,24)14-5-2-11(3-6-14)7-12-1-4-13-10-29-20(15(13)8-12)19(28)18(27)17(26)16(9-25)30-20/h1-6,8,16-19,25-28H,7,9-10H2/t16-,17-,18+,19-,20+/m1/s1
InChIKeyMTIJMMFDCUUVMP-OBKDMQGPSA-N
XLogP2.17
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-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)-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)-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (CID 59279036) is (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-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)-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)-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is OC[C@H]1S[C@]2(OCc3ccc(Cc4ccc(C(F)(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)-6'-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The InChIKey is MTIJMMFDCUUVMP-OBKDMQGPSA-N. The full InChI is InChI=1S/C21H21F3O5S/c22-21(23,24)14-5-2-11(3-6-14)7-12-1-4-13-10-29-20(15(13)8-12)19(28)18(27)17(26)16(9-25)30-20/h1-6,8,16-19,25-28H,7,9-10H2/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-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)-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol has a molecular weight of 442.46 g/mol, XLogP of 2.17, 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)-5-[[4-(trifluoromethyl)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 59279036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).