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

C22H23NO5S — CID 59278929

IUPAC(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESOC[C@H]1S[C@]2(OCc3ccc(Cc4cc5ccccc5[nH]4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H23NO5S/c24-10-18-19(25)20(26)21(27)22(29-18)16-8-12(5-6-14(16)11-28-22)7-15-9-13-3-1-2-4-17(13)23-15/h1-6,8-9,18-21,23-27H,7,10-11H2/t18-,19-,20+,21-,22+/m1/s1
InChIKeyADQZSVRRWBFEOZ-BDHVOXNPSA-N
MW413.50 g/mol
LogP1.63
Rot. Bonds3

About (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[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)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (PubChem CID 59278929) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[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)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
PubChem CID59278929
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESOC[C@H]1S[C@]2(OCc3ccc(Cc4cc5ccccc5[nH]4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H23NO5S/c24-10-18-19(25)20(26)21(27)22(29-18)16-8-12(5-6-14(16)11-28-22)7-15-9-13-3-1-2-4-17(13)23-15/h1-6,8-9,18-21,23-27H,7,10-11H2/t18-,19-,20+,21-,22+/m1/s1
InChIKeyADQZSVRRWBFEOZ-BDHVOXNPSA-N
XLogP1.63
TPSA105.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.63
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)spiro[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)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[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)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (CID 59278929) is (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[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)spiro[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)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is OC[C@H]1S[C@]2(OCc3ccc(Cc4cc5ccccc5[nH]4)cc32)[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)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The InChIKey is ADQZSVRRWBFEOZ-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H23NO5S/c24-10-18-19(25)20(26)21(27)22(29-18)16-8-12(5-6-14(16)11-28-22)7-15-9-13-3-1-2-4-17(13)23-15/h1-6,8-9,18-21,23-27H,7,10-11H2/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[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)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol has a molecular weight of 413.50 g/mol, XLogP of 1.63, 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)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 59278929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).