(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

C21H21NO5S2 — CID 135360589

IUPAC(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC[C@H]1O[C@]2(OCc3ccc(Cc4ncc(-c5cccs5)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21NO5S2/c1-11-18(23)19(24)20(25)21(27-11)14-7-12(4-5-13(14)10-26-21)8-17-22-9-16(29-17)15-3-2-6-28-15/h2-7,9,11,18-20,23-25H,8,10H2,1H3/t11-,18-,19+,20-,21+/m1/s1
InChIKeyKLYUTNWGYFGTSA-YIVYVHBTSA-N
MW431.54 g/mol
LogP2.65
Rot. Bonds3

About (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 135360589) has the molecular formula C21H21NO5S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID135360589
Molecular FormulaC21H21NO5S2
Molecular Weight431.54 g/mol
Exact Mass431.09
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC[C@H]1O[C@]2(OCc3ccc(Cc4ncc(-c5cccs5)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21NO5S2/c1-11-18(23)19(24)20(25)21(27-11)14-7-12(4-5-13(14)10-26-21)8-17-22-9-16(29-17)15-3-2-6-28-15/h2-7,9,11,18-20,23-25H,8,10H2,1H3/t11-,18-,19+,20-,21+/m1/s1
InChIKeyKLYUTNWGYFGTSA-YIVYVHBTSA-N
XLogP2.65
TPSA92.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-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'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 135360589) is (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[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)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is C[C@H]1O[C@]2(OCc3ccc(Cc4ncc(-c5cccs5)s4)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'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is KLYUTNWGYFGTSA-YIVYVHBTSA-N. The full InChI is InChI=1S/C21H21NO5S2/c1-11-18(23)19(24)20(25)21(27-11)14-7-12(4-5-13(14)10-26-21)8-17-22-9-16(29-17)15-3-2-6-28-15/h2-7,9,11,18-20,23-25H,8,10H2,1H3/t11-,18-,19+,20-,21+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 431.54 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 135360589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).