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

C23H22FNO5S — CID 135360651

IUPAC(3S,3'R,4'S,5'S,6'R)-6-fluoro-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(OCc3cc(F)c(Cc4ccc(-c5ccccn5)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H22FNO5S/c1-12-20(26)21(27)22(28)23(30-12)16-9-13(17(24)10-14(16)11-29-23)8-15-5-6-19(31-15)18-4-2-3-7-25-18/h2-7,9-10,12,20-22,26-28H,8,11H2,1H3/t12-,20-,21+,22-,23+/m1/s1
InChIKeyXWLLBFIRWKXQPV-YMEHLMFXSA-N
MW443.50 g/mol
LogP2.72
Rot. Bonds3

About (3S,3'R,4'S,5'S,6'R)-6-fluoro-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-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 135360651) has the molecular formula C23H22FNO5S and a molecular weight of 443.50 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6-fluoro-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-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID135360651
Molecular FormulaC23H22FNO5S
Molecular Weight443.50 g/mol
Exact Mass443.12
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6-fluoro-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(OCc3cc(F)c(Cc4ccc(-c5ccccn5)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H22FNO5S/c1-12-20(26)21(27)22(28)23(30-12)16-9-13(17(24)10-14(16)11-29-23)8-15-5-6-19(31-15)18-4-2-3-7-25-18/h2-7,9-10,12,20-22,26-28H,8,11H2,1H3/t12-,20-,21+,22-,23+/m1/s1
InChIKeyXWLLBFIRWKXQPV-YMEHLMFXSA-N
XLogP2.72
TPSA92.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,3'R,4'S,5'S,6'R)-6-fluoro-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-fluoro-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-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 135360651) is (3S,3'R,4'S,5'S,6'R)-6-fluoro-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-fluoro-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-fluoro-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(OCc3cc(F)c(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-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is XWLLBFIRWKXQPV-YMEHLMFXSA-N. The full InChI is InChI=1S/C23H22FNO5S/c1-12-20(26)21(27)22(28)23(30-12)16-9-13(17(24)10-14(16)11-29-23)8-15-5-6-19(31-15)18-4-2-3-7-25-18/h2-7,9-10,12,20-22,26-28H,8,11H2,1H3/t12-,20-,21+,22-,23+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6-fluoro-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-fluoro-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 443.50 g/mol, XLogP of 2.72, 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-fluoro-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 135360651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).