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

C22H25FO5S — CID 70998405

IUPAC(3S,3'R,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESOCC1S[C@]2(OCc3ccc(Cc4ccc(CCF)cc4)cc32)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C22H25FO5S/c23-8-7-13-1-3-14(4-2-13)9-15-5-6-16-12-28-22(17(16)10-15)21(27)20(26)19(25)18(11-24)29-22/h1-6,10,18-21,24-27H,7-9,11-12H2/t18?,19-,20?,21-,22+/m1/s1
InChIKeyAIRXXCOYVSZWHR-PKOSHIGMSA-N
MW420.50 g/mol
LogP1.66
Rot. Bonds5

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

(3S,3'R,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (PubChem CID 70998405) has the molecular formula C22H25FO5S and a molecular weight of 420.50 g/mol. Its IUPAC name is (3S,3'R,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol.

Molecular Properties

Compound Name(3S,3'R,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
PubChem CID70998405
Molecular FormulaC22H25FO5S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name(3S,3'R,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESOCC1S[C@]2(OCc3ccc(Cc4ccc(CCF)cc4)cc32)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C22H25FO5S/c23-8-7-13-1-3-14(4-2-13)9-15-5-6-16-12-28-22(17(16)10-15)21(27)20(26)19(25)18(11-24)29-22/h1-6,10,18-21,24-27H,7-9,11-12H2/t18?,19-,20?,21-,22+/m1/s1
InChIKeyAIRXXCOYVSZWHR-PKOSHIGMSA-N
XLogP1.66
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The IUPAC name of (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) is (3S,3'R,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol.
What is the SMILES notation for (3S,3'R,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The canonical SMILES for (3S,3'R,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is OCC1S[C@]2(OCc3ccc(Cc4ccc(CCF)cc4)cc32)[C@H](O)C(O)[C@@H]1O.
What is the InChIKey of (3S,3'R,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The InChIKey is AIRXXCOYVSZWHR-PKOSHIGMSA-N. The full InChI is InChI=1S/C22H25FO5S/c23-8-7-13-1-3-14(4-2-13)9-15-5-6-16-12-28-22(17(16)10-15)21(27)20(26)19(25)18(11-24)29-22/h1-6,10,18-21,24-27H,7-9,11-12H2/t18?,19-,20?,21-,22+/m1/s1.
What are the key properties of (3S,3'R,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
(3S,3'R,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol has a molecular weight of 420.50 g/mol, XLogP of 1.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,5'S)-5-[[4-(2-fluoroethyl)phenyl]methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 70998405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).