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

C21H26O5S — CID 135360772

IUPAC(3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCc1ccc(Cc2cc3c(cc2C)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C21H26O5S/c1-4-15-5-6-16(27-15)8-13-9-17-14(7-11(13)2)10-25-21(17)20(24)19(23)18(22)12(3)26-21/h5-7,9,12,18-20,22-24H,4,8,10H2,1-3H3/t12-,18-,19+,20-,21+/m1/s1
InChIKeyHBMOZWXKIRNKRZ-JLBFBPAZSA-N
MW390.50 g/mol
LogP2.39
Rot. Bonds3

About (3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6,6'-dimethylspiro[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]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 135360772) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6,6'-dimethylspiro[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]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID135360772
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name(3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCc1ccc(Cc2cc3c(cc2C)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C21H26O5S/c1-4-15-5-6-16(27-15)8-13-9-17-14(7-11(13)2)10-25-21(17)20(24)19(23)18(22)12(3)26-21/h5-7,9,12,18-20,22-24H,4,8,10H2,1-3H3/t12-,18-,19+,20-,21+/m1/s1
InChIKeyHBMOZWXKIRNKRZ-JLBFBPAZSA-N
XLogP2.39
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6,6'-dimethylspiro[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]-6,6'-dimethylspiro[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]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 135360772) is (3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6,6'-dimethylspiro[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]-6,6'-dimethylspiro[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]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is CCc1ccc(Cc2cc3c(cc2C)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]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is HBMOZWXKIRNKRZ-JLBFBPAZSA-N. The full InChI is InChI=1S/C21H26O5S/c1-4-15-5-6-16(27-15)8-13-9-17-14(7-11(13)2)10-25-21(17)20(24)19(23)18(22)12(3)26-21/h5-7,9,12,18-20,22-24H,4,8,10H2,1-3H3/t12-,18-,19+,20-,21+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-5-[(5-ethylthiophen-2-yl)methyl]-6,6'-dimethylspiro[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]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 390.50 g/mol, XLogP of 2.39, 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]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 135360772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).