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

C20H22ClFO5S — CID 134469501

IUPAC(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCc1sc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1F
InChIInChI=1S/C20H22ClFO5S/c1-3-16-15(22)7-12(28-16)4-10-5-13-11(6-14(10)21)8-26-20(13)19(25)18(24)17(23)9(2)27-20/h5-7,9,17-19,23-25H,3-4,8H2,1-2H3/t9-,17-,18+,19-,20+/m1/s1
InChIKeyKBCIPFJOBKGATA-QMLKOOCTSA-N
MW428.91 g/mol
LogP2.88
Rot. Bonds3

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

(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 134469501) has the molecular formula C20H22ClFO5S and a molecular weight of 428.91 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-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)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID134469501
Molecular FormulaC20H22ClFO5S
Molecular Weight428.91 g/mol
Exact Mass428.09
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCc1sc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1F
InChIInChI=1S/C20H22ClFO5S/c1-3-16-15(22)7-12(28-16)4-10-5-13-11(6-14(10)21)8-26-20(13)19(25)18(24)17(23)9(2)27-20/h5-7,9,17-19,23-25H,3-4,8H2,1-2H3/t9-,17-,18+,19-,20+/m1/s1
InChIKeyKBCIPFJOBKGATA-QMLKOOCTSA-N
XLogP2.88
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360481
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360408
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(2-methoxyethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 134469622
3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid
CID 146310974
(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 134469537
ethyl 5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carboxylate
CID 134469504
(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 134469353
(3S,3'R,4'S,5'S,6'R)-6,6'-dimethyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360472
(3S,3'R,4'S,5'S)-6-chloro-5-[(4-fluoro-2-methylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 146912330
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 140930614
(3S,3'R,4'S,5'S,6'R)-5-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 140930606
(3S,3'R,4'S,5'S,6'R)-6,6'-dimethyl-5-(naphthalen-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360410

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-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)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 134469501) is (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-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)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-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)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is CCc1sc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1F.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is KBCIPFJOBKGATA-QMLKOOCTSA-N. The full InChI is InChI=1S/C20H22ClFO5S/c1-3-16-15(22)7-12(28-16)4-10-5-13-11(6-14(10)21)8-26-20(13)19(25)18(24)17(23)9(2)27-20/h5-7,9,17-19,23-25H,3-4,8H2,1-2H3/t9-,17-,18+,19-,20+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 428.91 g/mol, XLogP of 2.88, 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)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 134469501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).