(3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

C22H21ClO5S — CID 135360457

IUPAC(3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4cc5ccccc5s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H21ClO5S/c1-11-19(24)20(25)21(26)22(28-11)16-8-13(17(23)9-14(16)10-27-22)7-15-6-12-4-2-3-5-18(12)29-15/h2-6,8-9,11,19-21,24-26H,7,10H2,1H3/t11-,19-,20+,21-,22+/m1/s1
InChIKeyMVFHDPFKRCFQHC-MEARMAJISA-N
MW432.93 g/mol
LogP3.33
Rot. Bonds2

About (3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

(3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 135360457) has the molecular formula C22H21ClO5S and a molecular weight of 432.93 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID135360457
Molecular FormulaC22H21ClO5S
Molecular Weight432.93 g/mol
Exact Mass432.08
IUPAC Name(3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4cc5ccccc5s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H21ClO5S/c1-11-19(24)20(25)21(26)22(28-11)16-8-13(17(23)9-14(16)10-27-22)7-15-6-12-4-2-3-5-18(12)29-15/h2-6,8-9,11,19-21,24-26H,7,10H2,1H3/t11-,19-,20+,21-,22+/m1/s1
InChIKeyMVFHDPFKRCFQHC-MEARMAJISA-N
XLogP3.33
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-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)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 135360457) is (3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for (3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is C[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4cc5ccccc5s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is MVFHDPFKRCFQHC-MEARMAJISA-N. The full InChI is InChI=1S/C22H21ClO5S/c1-11-19(24)20(25)21(26)22(28-11)16-8-13(17(23)9-14(16)10-27-22)7-15-6-12-4-2-3-5-18(12)29-15/h2-6,8-9,11,19-21,24-26H,7,10H2,1H3/t11-,19-,20+,21-,22+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 432.93 g/mol, XLogP of 3.33, 2 rotatable bonds, 3 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)-5-(1-benzothiophen-2-ylmethyl)-6-chloro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 135360457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).