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

C23H22FNO4S — CID 134469412

IUPAC(3S,3'S,4'S,6'R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
SMILESC[C@@H]1C[C@H](O)[C@H](O)[C@@]2(OCc3cc(F)c(Cc4ccc(-c5ccccn5)s4)cc32)O1
InChIInChI=1S/C23H22FNO4S/c1-13-8-20(26)22(27)23(29-13)17-10-14(18(24)11-15(17)12-28-23)9-16-5-6-21(30-16)19-4-2-3-7-25-19/h2-7,10-11,13,20,22,26-27H,8-9,12H2,1H3/t13-,20+,22+,23+/m1/s1
InChIKeyOCASHRMMURUZTR-RCQAABFZSA-N
MW427.50 g/mol
LogP3.75
Rot. Bonds3

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

(3S,3'S,4'S,6'R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol (PubChem CID 134469412) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is (3S,3'S,4'S,6'R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol.

Molecular Properties

Compound Name(3S,3'S,4'S,6'R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
PubChem CID134469412
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC Name(3S,3'S,4'S,6'R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
SMILESC[C@@H]1C[C@H](O)[C@H](O)[C@@]2(OCc3cc(F)c(Cc4ccc(-c5ccccn5)s4)cc32)O1
InChIInChI=1S/C23H22FNO4S/c1-13-8-20(26)22(27)23(29-13)17-10-14(18(24)11-15(17)12-28-23)9-16-5-6-21(30-16)19-4-2-3-7-25-19/h2-7,10-11,13,20,22,26-27H,8-9,12H2,1H3/t13-,20+,22+,23+/m1/s1
InChIKeyOCASHRMMURUZTR-RCQAABFZSA-N
XLogP3.75
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,3'S,4'S,6'R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol 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'S,4'S,6'R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The IUPAC name of (3S,3'S,4'S,6'R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol (CID 134469412) is (3S,3'S,4'S,6'R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol.
What is the SMILES notation for (3S,3'S,4'S,6'R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The canonical SMILES for (3S,3'S,4'S,6'R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol is C[C@@H]1C[C@H](O)[C@H](O)[C@@]2(OCc3cc(F)c(Cc4ccc(-c5ccccn5)s4)cc32)O1.
What is the InChIKey of (3S,3'S,4'S,6'R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The InChIKey is OCASHRMMURUZTR-RCQAABFZSA-N. The full InChI is InChI=1S/C23H22FNO4S/c1-13-8-20(26)22(27)23(29-13)17-10-14(18(24)11-15(17)12-28-23)9-16-5-6-21(30-16)19-4-2-3-7-25-19/h2-7,10-11,13,20,22,26-27H,8-9,12H2,1H3/t13-,20+,22+,23+/m1/s1.
What are the key properties of (3S,3'S,4'S,6'R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
(3S,3'S,4'S,6'R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol has a molecular weight of 427.50 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'S,6'R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol is sourced from PubChem (CID 134469412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).