(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[5-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol

C26H34O11 — CID 162865328

About (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[5-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol

(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[5-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol (PubChem CID 162865328) has the molecular formula C26H34O11 and a molecular weight of 522.55 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[5-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[5-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol
• PubChem CID: 162865328
• Molecular Formula: C26H34O11
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.21
• IUPAC Name: (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[5-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol
• SMILES: COc1ccc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C26H34O11/c1-33-17-6-5-14(10-18(17)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20-,21+,22+,23-,24-,26-/m0/s1
• InChIKey: RWEVZSYWIIZZFV-KMZOWHFQSA-N
• XLogP: 0.02
• TPSA: 167.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[5-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol (CID 162865328) is (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[5-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[5-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol is COc1ccc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[5-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol?

The InChIKey is RWEVZSYWIIZZFV-KMZOWHFQSA-N. The full InChI is InChI=1S/C26H34O11/c1-33-17-6-5-14(10-18(17)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20-,21+,22+,23-,24-,26-/m0/s1.

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

(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[5-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol has a molecular weight of 522.55 g/mol, XLogP of 0.02, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[5-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162865328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).