(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol

C23H25NO5S — CID 59278913

IUPAC(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESCc1cc2c(cc1Cc1cc3ccccc3[nH]1)[C@]1(OC2)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H25NO5S/c1-12-6-15-11-29-23(22(28)21(27)20(26)19(10-25)30-23)17(15)9-14(12)8-16-7-13-4-2-3-5-18(13)24-16/h2-7,9,19-22,24-28H,8,10-11H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyITLJHSJHURAWMR-ZQGJOIPISA-N
MW427.52 g/mol
LogP1.94
Rot. Bonds3

About (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol

(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (PubChem CID 59278913) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)-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)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
PubChem CID59278913
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESCc1cc2c(cc1Cc1cc3ccccc3[nH]1)[C@]1(OC2)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H25NO5S/c1-12-6-15-11-29-23(22(28)21(27)20(26)19(10-25)30-23)17(15)9-14(12)8-16-7-13-4-2-3-5-18(13)24-16/h2-7,9,19-22,24-28H,8,10-11H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyITLJHSJHURAWMR-ZQGJOIPISA-N
XLogP1.94
TPSA105.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)-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)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (CID 59278913) is (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)-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)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)-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)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is Cc1cc2c(cc1Cc1cc3ccccc3[nH]1)[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)-5-(1H-indol-2-ylmethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The InChIKey is ITLJHSJHURAWMR-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H25NO5S/c1-12-6-15-11-29-23(22(28)21(27)20(26)19(10-25)30-23)17(15)9-14(12)8-16-7-13-4-2-3-5-18(13)24-16/h2-7,9,19-22,24-28H,8,10-11H2,1H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol has a molecular weight of 427.52 g/mol, XLogP of 1.94, 3 rotatable bonds, 5 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)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)-6-methylspiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 59278913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).