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

C21H28O10 — CID 76684246

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

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-methyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol (PubChem CID 76684246) has the molecular formula C21H28O10 and a molecular weight of 440.45 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-methyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-methyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
• PubChem CID: 76684246
• Molecular Formula: C21H28O10
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.17
• IUPAC Name: (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-methyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
• SMILES: Cc1c(C#C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cccc1[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C21H28O10/c1-9-10(5-6-12-15(24)18(27)16(25)13(7-22)30-12)3-2-4-11(9)21-20(29)19(28)17(26)14(8-23)31-21/h2-4,12-29H,7-8H2,1H3/t12-,13-,14-,15-,16-,17-,18-,19+,20+,21-/m1/s1
• InChIKey: QWUXAXHAYNWLTL-OKGXHQFUSA-N
• XLogP: -3.30
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	8
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-methyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-methyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol (CID 76684246) is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-methyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-methyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol is Cc1c(C#C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cccc1[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-[2-methyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol?

The InChIKey is QWUXAXHAYNWLTL-OKGXHQFUSA-N. The full InChI is InChI=1S/C21H28O10/c1-9-10(5-6-12-15(24)18(27)16(25)13(7-22)30-12)3-2-4-11(9)21-20(29)19(28)17(26)14(8-23)31-21/h2-4,12-29H,7-8H2,1H3/t12-,13-,14-,15-,16-,17-,18-,19+,20+,21-/m1/s1.

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

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[2-methyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol has a molecular weight of 440.45 g/mol, XLogP of -3.30, 3 rotatable bonds, 8 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-methyl-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol is sourced from PubChem (CID 76684246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).