(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-propan-2-yloxy-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol

C25H32O11 — CID 76684947

About (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-propan-2-yloxy-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-propan-2-yloxy-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol (PubChem CID 76684947) has the molecular formula C25H32O11 and a molecular weight of 508.52 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-propan-2-yloxy-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-propan-2-yloxy-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol
• PubChem CID: 76684947
• Molecular Formula: C25H32O11
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.19
• IUPAC Name: (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-propan-2-yloxy-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol
• SMILES: CC(C)Oc1cc(C#C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1C#C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H32O11/c1-12(2)34-17-9-13(4-7-15-20(28)24(32)22(30)18(10-26)35-15)3-5-14(17)6-8-16-21(29)25(33)23(31)19(11-27)36-16/h3,5,9,12,15-16,18-33H,10-11H2,1-2H3/t15-,16-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
• InChIKey: KYXGFFMRTZFGQK-BQVOGKMCSA-N
• XLogP: -3.14
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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-[3-propan-2-yloxy-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-propan-2-yloxy-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol (CID 76684947) is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-propan-2-yloxy-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-propan-2-yloxy-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol is CC(C)Oc1cc(C#C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1C#C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

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

The InChIKey is KYXGFFMRTZFGQK-BQVOGKMCSA-N. The full InChI is InChI=1S/C25H32O11/c1-12(2)34-17-9-13(4-7-15-20(28)24(32)22(30)18(10-26)35-15)3-5-14(17)6-8-16-21(29)25(33)23(31)19(11-27)36-16/h3,5,9,12,15-16,18-33H,10-11H2,1-2H3/t15-,16-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1.

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

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-propan-2-yloxy-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol has a molecular weight of 508.52 g/mol, XLogP of -3.14, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-propan-2-yloxy-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol is sourced from PubChem (CID 76684947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).