(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

C22H25FO6S — CID 143656070

IUPAC(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
SMILESCCOc1ccc(Cc2cc3c(cc2F)CO[C@]32SC(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H25FO6S/c1-2-28-15-5-3-12(4-6-15)7-13-8-16-14(9-17(13)23)11-29-22(16)21(27)20(26)19(25)18(10-24)30-22/h3-6,8-9,18-21,24-27H,2,7,10-11H2,1H3/t18?,19-,20+,21-,22+/m1/s1
InChIKeyXDCSZUOVCIQADH-DSBNJHONSA-N
MW436.50 g/mol
LogP1.69
Rot. Bonds5

About (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

(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 (PubChem CID 143656070) has the molecular formula C22H25FO6S and a molecular weight of 436.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143656070
Molecular FormulaC22H25FO6S
Molecular Weight436.50 g/mol
Exact Mass436.14
IUPAC Name(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
SMILESCCOc1ccc(Cc2cc3c(cc2F)CO[C@]32SC(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H25FO6S/c1-2-28-15-5-3-12(4-6-15)7-13-8-16-14(9-17(13)23)11-29-22(16)21(27)20(26)19(25)18(10-24)30-22/h3-6,8-9,18-21,24-27H,2,7,10-11H2,1H3/t18?,19-,20+,21-,22+/m1/s1
InChIKeyXDCSZUOVCIQADH-DSBNJHONSA-N
XLogP1.69
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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,6'R)-6'-(hydroxymethyl)-6-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59279039
(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
1-[4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-5-yl]methyl]phenyl]ethanone
CID 59278969
(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,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 70998405
(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
(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,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,6'S)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4'-diol
CID 143656123
(6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-3',5'-dihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-one
CID 145042091

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc(Cc2cc3c(cc2F)CO[C@]32SC(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (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?
The InChIKey is XDCSZUOVCIQADH-DSBNJHONSA-N. The full InChI is InChI=1S/C22H25FO6S/c1-2-28-15-5-3-12(4-6-15)7-13-8-16-14(9-17(13)23)11-29-22(16)21(27)20(26)19(25)18(10-24)30-22/h3-6,8-9,18-21,24-27H,2,7,10-11H2,1H3/t18?,19-,20+,21-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.50 g/mol, XLogP of 1.69, 5 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)-5-[(4-ethoxyphenyl)methyl]-6-fluoro-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 143656070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).