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

C23H23NO5S — CID 135360653

IUPAC(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC[C@H]1O[C@]2(OCc3ccc(Cc4ccc(-c5ccccn5)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H23NO5S/c1-13-20(25)21(26)22(27)23(29-13)17-11-14(5-6-15(17)12-28-23)10-16-7-8-19(30-16)18-4-2-3-9-24-18/h2-9,11,13,20-22,25-27H,10,12H2,1H3/t13-,20-,21+,22-,23+/m1/s1
InChIKeyBHAAPQXDGDSKME-HMXWYGJXSA-N
MW425.51 g/mol
LogP2.59
Rot. Bonds3

About (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 135360653) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID135360653
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC[C@H]1O[C@]2(OCc3ccc(Cc4ccc(-c5ccccn5)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H23NO5S/c1-13-20(25)21(26)22(27)23(29-13)17-11-14(5-6-15(17)12-28-23)10-16-7-8-19(30-16)18-4-2-3-9-24-18/h2-9,11,13,20-22,25-27H,10,12H2,1H3/t13-,20-,21+,22-,23+/m1/s1
InChIKeyBHAAPQXDGDSKME-HMXWYGJXSA-N
XLogP2.59
TPSA92.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 135360653) is (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is C[C@H]1O[C@]2(OCc3ccc(Cc4ccc(-c5ccccn5)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-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is BHAAPQXDGDSKME-HMXWYGJXSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-13-20(25)21(26)22(27)23(29-13)17-11-14(5-6-15(17)12-28-23)10-16-7-8-19(30-16)18-4-2-3-9-24-18/h2-9,11,13,20-22,25-27H,10,12H2,1H3/t13-,20-,21+,22-,23+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-pyridin-2-ylthiophen-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-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 425.51 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 135360653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).