(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

C23H27FO5S — CID 59279090

IUPAC(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
SMILESCc1cc2c(cc1Cc1ccc(CCF)cc1)[C@]1(OC2)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H27FO5S/c1-13-8-17-12-29-23(22(28)21(27)20(26)19(11-25)30-23)18(17)10-16(13)9-15-4-2-14(3-5-15)6-7-24/h2-5,8,10,19-22,25-28H,6-7,9,11-12H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyXZELGSNHIVWFEU-ZQGJOIPISA-N
MW434.53 g/mol
LogP1.97
Rot. Bonds5

About (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

(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 (PubChem CID 59279090) has the molecular formula C23H27FO5S and a molecular weight of 434.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59279090
Molecular FormulaC23H27FO5S
Molecular Weight434.53 g/mol
Exact Mass434.16
IUPAC Name(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
SMILESCc1cc2c(cc1Cc1ccc(CCF)cc1)[C@]1(OC2)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H27FO5S/c1-13-8-17-12-29-23(22(28)21(27)20(26)19(11-25)30-23)18(17)10-16(13)9-15-4-2-14(3-5-15)6-7-24/h2-5,8,10,19-22,25-28H,6-7,9,11-12H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyXZELGSNHIVWFEU-ZQGJOIPISA-N
XLogP1.97
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 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-fluoroethyl)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-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (CID 59279090) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2c(cc1Cc1ccc(CCF)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-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The InChIKey is XZELGSNHIVWFEU-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H27FO5S/c1-13-8-17-12-29-23(22(28)21(27)20(26)19(11-25)30-23)18(17)10-16(13)9-15-4-2-14(3-5-15)6-7-24/h2-5,8,10,19-22,25-28H,6-7,9,11-12H2,1H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.53 g/mol, XLogP of 1.97, 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-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 59279090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).