(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H28ClNO6 — CID 71076920

About (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71076920) has the molecular formula C23H28ClNO6 and a molecular weight of 449.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 71076920
• Molecular Formula: C23H28ClNO6
• Molecular Weight: 449.93 g/mol
• Exact Mass: 449.16
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CN(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCO3)cc1
• InChI: InChI=1S/C23H28ClNO6/c1-25(2)14-5-3-12(4-6-14)9-13-10-16(22-15(18(13)24)7-8-30-22)23-21(29)20(28)19(27)17(11-26)31-23/h3-6,10,17,19-21,23,26-29H,7-9,11H2,1-2H3/t17-,19-,20+,21-,23+/m1/s1
• InChIKey: PEPKERYTUSCZDG-SQKWCZRTSA-N
• XLogP: 1.45
• TPSA: 102.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.93
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71076920) is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CN(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCO3)cc1.

What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is PEPKERYTUSCZDG-SQKWCZRTSA-N. The full InChI is InChI=1S/C23H28ClNO6/c1-25(2)14-5-3-12(4-6-14)9-13-10-16(22-15(18(13)24)7-8-30-22)23-21(29)20(28)19(27)17(11-26)31-23/h3-6,10,17,19-21,23,26-29H,7-9,11H2,1-2H3/t17-,19-,20+,21-,23+/m1/s1.

What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 449.93 g/mol, XLogP of 1.45, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71076920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).