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

C22H22ClNO5S — CID 59278905

IUPAC(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESOC[C@H]1S[C@]2(OCc3cc(Cl)c(Cc4cc5ccccc5[nH]4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H22ClNO5S/c23-16-8-13-10-29-22(21(28)20(27)19(26)18(9-25)30-22)15(13)7-12(16)6-14-5-11-3-1-2-4-17(11)24-14/h1-5,7-8,18-21,24-28H,6,9-10H2/t18-,19-,20+,21-,22+/m1/s1
InChIKeyRVBPJMBACLRCOW-BDHVOXNPSA-N
MW447.94 g/mol
LogP2.29
Rot. Bonds3

About (3S,3'R,4'S,5'S,6'R)-6-chloro-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-chloro-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (PubChem CID 59278905) has the molecular formula C22H22ClNO5S and a molecular weight of 447.94 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6-chloro-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-chloro-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
PubChem CID59278905
Molecular FormulaC22H22ClNO5S
Molecular Weight447.94 g/mol
Exact Mass447.09
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
SMILESOC[C@H]1S[C@]2(OCc3cc(Cl)c(Cc4cc5ccccc5[nH]4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H22ClNO5S/c23-16-8-13-10-29-22(21(28)20(27)19(26)18(9-25)30-22)15(13)7-12(16)6-14-5-11-3-1-2-4-17(11)24-14/h1-5,7-8,18-21,24-28H,6,9-10H2/t18-,19-,20+,21-,22+/m1/s1
InChIKeyRVBPJMBACLRCOW-BDHVOXNPSA-N
XLogP2.29
TPSA105.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[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-chloro-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-chloro-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol (CID 59278905) is (3S,3'R,4'S,5'S,6'R)-6-chloro-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-chloro-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-chloro-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(OCc3cc(Cl)c(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-chloro-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol?
The InChIKey is RVBPJMBACLRCOW-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H22ClNO5S/c23-16-8-13-10-29-22(21(28)20(27)19(26)18(9-25)30-22)15(13)7-12(16)6-14-5-11-3-1-2-4-17(11)24-14/h1-5,7-8,18-21,24-28H,6,9-10H2/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6-chloro-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-chloro-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol has a molecular weight of 447.94 g/mol, XLogP of 2.29, 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-chloro-6'-(hydroxymethyl)-5-(1H-indol-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 59278905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).