(3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol

C25H28O6S — CID 24898377

IUPAC(3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol
SMILESCCc1ccc(Cc2cccc3c4c(oc23)C2(OCC4)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C25H28O6S/c1-2-14-6-8-15(9-7-14)12-16-4-3-5-17-18-10-11-30-25(24(18)31-22(16)17)23(29)21(28)20(27)19(13-26)32-25/h3-9,19-21,23,26-29H,2,10-13H2,1H3/t19-,20-,21+,23-,25?/m1/s1
InChIKeyXNISCLNPIKYOEK-WUPLIVIJSA-N
MW456.56 g/mol
LogP2.50
Rot. Bonds4

About (3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol

(3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol (PubChem CID 24898377) has the molecular formula C25H28O6S and a molecular weight of 456.56 g/mol. Its IUPAC name is (3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol.

Molecular Properties

Compound Name(3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol
PubChem CID24898377
Molecular FormulaC25H28O6S
Molecular Weight456.56 g/mol
Exact Mass456.16
IUPAC Name(3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol
SMILESCCc1ccc(Cc2cccc3c4c(oc23)C2(OCC4)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C25H28O6S/c1-2-14-6-8-15(9-7-14)12-16-4-3-5-17-18-10-11-30-25(24(18)31-22(16)17)23(29)21(28)20(27)19(13-26)32-25/h3-9,19-21,23,26-29H,2,10-13H2,1H3/t19-,20-,21+,23-,25?/m1/s1
InChIKeyXNISCLNPIKYOEK-WUPLIVIJSA-N
XLogP2.50
TPSA103.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol?
The IUPAC name of (3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol (CID 24898377) is (3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol.
What is the SMILES notation for (3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol?
The canonical SMILES for (3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol is CCc1ccc(Cc2cccc3c4c(oc23)C2(OCC4)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol?
The InChIKey is XNISCLNPIKYOEK-WUPLIVIJSA-N. The full InChI is InChI=1S/C25H28O6S/c1-2-14-6-8-15(9-7-14)12-16-4-3-5-17-18-10-11-30-25(24(18)31-22(16)17)23(29)21(28)20(27)19(13-26)32-25/h3-9,19-21,23,26-29H,2,10-13H2,1H3/t19-,20-,21+,23-,25?/m1/s1.
What are the key properties of (3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol?
(3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol has a molecular weight of 456.56 g/mol, XLogP of 2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[3,4-dihydropyrano[3,4-b][1]benzofuran-1,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 24898377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).