(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

C21H24O8S — CID 11676456

IUPAC(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCS(=O)(=O)c1ccc(Cc2ccc3c(c2)C2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H24O8S/c1-30(26,27)15-6-3-12(4-7-15)8-13-2-5-14-11-28-21(16(14)9-13)20(25)19(24)18(23)17(10-22)29-21/h2-7,9,17-20,22-25H,8,10-11H2,1H3/t17-,18-,19+,20-,21?/m1/s1
InChIKeyKIZOTBLQMBWOPW-AWGDKMGJSA-N
MW436.48 g/mol
LogP-0.16
Rot. Bonds4

About (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 11676456) has the molecular formula C21H24O8S and a molecular weight of 436.48 g/mol. Its IUPAC name is (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID11676456
Molecular FormulaC21H24O8S
Molecular Weight436.48 g/mol
Exact Mass436.12
IUPAC Name(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCS(=O)(=O)c1ccc(Cc2ccc3c(c2)C2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H24O8S/c1-30(26,27)15-6-3-12(4-7-15)8-13-2-5-14-11-28-21(16(14)9-13)20(25)19(24)18(23)17(10-22)29-21/h2-7,9,17-20,22-25H,8,10-11H2,1H3/t17-,18-,19+,20-,21?/m1/s1
InChIKeyKIZOTBLQMBWOPW-AWGDKMGJSA-N
XLogP-0.16
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)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 (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 11676456) is (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is CS(=O)(=O)c1ccc(Cc2ccc3c(c2)C2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is KIZOTBLQMBWOPW-AWGDKMGJSA-N. The full InChI is InChI=1S/C21H24O8S/c1-30(26,27)15-6-3-12(4-7-15)8-13-2-5-14-11-28-21(16(14)9-13)20(25)19(24)18(23)17(10-22)29-21/h2-7,9,17-20,22-25H,8,10-11H2,1H3/t17-,18-,19+,20-,21?/m1/s1.
What are the key properties of (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 436.48 g/mol, XLogP of -0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 11676456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).