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

C20H23FO5S — CID 134469603

IUPAC(3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCc1ccc(Cc2cc3c(cc2F)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C20H23FO5S/c1-3-13-4-5-14(27-13)6-11-7-15-12(8-16(11)21)9-25-20(15)19(24)18(23)17(22)10(2)26-20/h4-5,7-8,10,17-19,22-24H,3,6,9H2,1-2H3/t10-,17-,18+,19-,20+/m1/s1
InChIKeyFEMMNKQITNDNJD-RDHZRAOUSA-N
MW394.46 g/mol
LogP2.22
Rot. Bonds3

About (3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

(3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 134469603) has the molecular formula C20H23FO5S and a molecular weight of 394.46 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6-fluoro-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-[(5-ethylthiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID134469603
Molecular FormulaC20H23FO5S
Molecular Weight394.46 g/mol
Exact Mass394.13
IUPAC Name(3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCc1ccc(Cc2cc3c(cc2F)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C20H23FO5S/c1-3-13-4-5-14(27-13)6-11-7-15-12(8-16(11)21)9-25-20(15)19(24)18(23)17(22)10(2)26-20/h4-5,7-8,10,17-19,22-24H,3,6,9H2,1-2H3/t10-,17-,18+,19-,20+/m1/s1
InChIKeyFEMMNKQITNDNJD-RDHZRAOUSA-N
XLogP2.22
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[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)-5-[(5-ethylthiophen-2-yl)methyl]-6-fluoro-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-[(5-ethylthiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 134469603) is (3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6-fluoro-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-[(5-ethylthiophen-2-yl)methyl]-6-fluoro-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-[(5-ethylthiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is CCc1ccc(Cc2cc3c(cc2F)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is FEMMNKQITNDNJD-RDHZRAOUSA-N. The full InChI is InChI=1S/C20H23FO5S/c1-3-13-4-5-14(27-13)6-11-7-15-12(8-16(11)21)9-25-20(15)19(24)18(23)17(22)10(2)26-20/h4-5,7-8,10,17-19,22-24H,3,6,9H2,1-2H3/t10-,17-,18+,19-,20+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 394.46 g/mol, XLogP of 2.22, 3 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-[(5-ethylthiophen-2-yl)methyl]-6-fluoro-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 134469603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).