(3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol

C22H23ClO8 — CID 129274446

About (3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol

(3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol (PubChem CID 129274446) has the molecular formula C22H23ClO8 and a molecular weight of 450.87 g/mol. Its IUPAC name is (3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol.

Molecular Properties

• Compound Name: (3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol
• PubChem CID: 129274446
• Molecular Formula: C22H23ClO8
• Molecular Weight: 450.87 g/mol
• Exact Mass: 450.11
• IUPAC Name: (3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol
• SMILES: OC[C@H]1O[C@]2(OCOc3cc(Cl)c(Cc4ccc5c(c4)CCO5)cc32)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C22H23ClO8/c23-15-8-17-14(7-13(15)6-11-1-2-16-12(5-11)3-4-28-16)22(30-10-29-17)21(27)20(26)19(25)18(9-24)31-22/h1-2,5,7-8,18-21,24-27H,3-4,6,9-10H2/t18-,19-,20+,21-,22+/m1/s1
• InChIKey: HQPOWDJSRUQJTM-BDHVOXNPSA-N
• XLogP: 0.86
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.87
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol?

The IUPAC name of (3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol (CID 129274446) is (3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol.

What is the SMILES notation for (3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol?

The canonical SMILES for (3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol is OC[C@H]1O[C@]2(OCOc3cc(Cl)c(Cc4ccc5c(c4)CCO5)cc32)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol?

The InChIKey is HQPOWDJSRUQJTM-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H23ClO8/c23-15-8-17-14(7-13(15)6-11-1-2-16-12(5-11)3-4-28-16)22(30-10-29-17)21(27)20(26)19(25)18(9-24)31-22/h1-2,5,7-8,18-21,24-27H,3-4,6,9-10H2/t18-,19-,20+,21-,22+/m1/s1.

What are the key properties of (3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol?

(3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol has a molecular weight of 450.87 g/mol, XLogP of 0.86, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4R,4'S,5'S,6'R)-7-chloro-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6'-(hydroxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 129274446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).