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

C22H23F3O6S — CID 59279039

IUPAC(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESCc1cc2c(cc1Cc1ccc(OC(F)(F)F)cc1)[C@]1(OC2)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H23F3O6S/c1-11-6-14-10-30-21(20(29)19(28)18(27)17(9-26)32-21)16(14)8-13(11)7-12-2-4-15(5-3-12)31-22(23,24)25/h2-6,8,17-20,26-29H,7,9-10H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyGHVLOUBPYZTJGU-ADAARDCZSA-N
MW472.48 g/mol
LogP2.36
Rot. Bonds4

About (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (PubChem CID 59279039) has the molecular formula C22H23F3O6S and a molecular weight of 472.48 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
PubChem CID59279039
Molecular FormulaC22H23F3O6S
Molecular Weight472.48 g/mol
Exact Mass472.12
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESCc1cc2c(cc1Cc1ccc(OC(F)(F)F)cc1)[C@]1(OC2)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H23F3O6S/c1-11-6-14-10-30-21(20(29)19(28)18(27)17(9-26)32-21)16(14)8-13(11)7-12-2-4-15(5-3-12)31-22(23,24)25/h2-6,8,17-20,26-29H,7,9-10H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyGHVLOUBPYZTJGU-ADAARDCZSA-N
XLogP2.36
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3S,3'R,4'S,5'S,6'R)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59279090
(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59279016
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59278949
(3S,3'R,4'S,5'S)-5-[(4-ethoxyphenyl)methyl]-6-fluoro-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 143656070
(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
(3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol
CID 143656056
(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
(3S,3'R,4'S,6'S)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4'-diol
CID 143656123
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 140930614
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59278905
(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 25025209
(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 24898161

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (CID 59279039) is (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is Cc1cc2c(cc1Cc1ccc(OC(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-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The InChIKey is GHVLOUBPYZTJGU-ADAARDCZSA-N. The full InChI is InChI=1S/C22H23F3O6S/c1-11-6-14-10-30-21(20(29)19(28)18(27)17(9-26)32-21)16(14)8-13(11)7-12-2-4-15(5-3-12)31-22(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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol has a molecular weight of 472.48 g/mol, XLogP of 2.36, 4 rotatable bonds, 4 hydrogen bond donors, and 7 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-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 59279039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).