(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-yl]ethynyl]oxane-3,4,5-triol

C22H27NO10 — CID 90238735

About (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-yl]ethynyl]oxane-3,4,5-triol

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-yl]ethynyl]oxane-3,4,5-triol (PubChem CID 90238735) has the molecular formula C22H27NO10 and a molecular weight of 465.46 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-yl]ethynyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-yl]ethynyl]oxane-3,4,5-triol
• PubChem CID: 90238735
• Molecular Formula: C22H27NO10
• Molecular Weight: 465.46 g/mol
• Exact Mass: 465.16
• IUPAC Name: (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-yl]ethynyl]oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@H](c2cc3ccc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C22H27NO10/c24-7-14-17(27)19(29)16(26)13(32-14)4-2-9-1-3-10-6-12(23-11(10)5-9)22-21(31)20(30)18(28)15(8-25)33-22/h1,3,5-6,13-31H,7-8H2/t13-,14-,15-,16-,17-,18-,19-,20+,21-,22-/m1/s1
• InChIKey: DJICZSYGGQMKSL-ASUSPIGDSA-N
• XLogP: -3.12
• TPSA: 196.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.46
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-yl]ethynyl]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-yl]ethynyl]oxane-3,4,5-triol (CID 90238735) is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-yl]ethynyl]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-yl]ethynyl]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-yl]ethynyl]oxane-3,4,5-triol is OC[C@H]1O[C@H](c2cc3ccc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-yl]ethynyl]oxane-3,4,5-triol?

The InChIKey is DJICZSYGGQMKSL-ASUSPIGDSA-N. The full InChI is InChI=1S/C22H27NO10/c24-7-14-17(27)19(29)16(26)13(32-14)4-2-9-1-3-10-6-12(23-11(10)5-9)22-21(31)20(30)18(28)15(8-25)33-22/h1,3,5-6,13-31H,7-8H2/t13-,14-,15-,16-,17-,18-,19-,20+,21-,22-/m1/s1.

What are the key properties of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-yl]ethynyl]oxane-3,4,5-triol?

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-yl]ethynyl]oxane-3,4,5-triol has a molecular weight of 465.46 g/mol, XLogP of -3.12, 3 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-yl]ethynyl]oxane-3,4,5-triol is sourced from PubChem (CID 90238735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).