(2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

C22H32O11 — CID 163052931

About (2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 163052931) has the molecular formula C22H32O11 and a molecular weight of 472.49 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 163052931
• Molecular Formula: C22H32O11
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.19
• IUPAC Name: (2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: C=CCc1ccc(O[C@H]2O[C@@H](CO[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1
• InChI: InChI=1S/C22H32O11/c1-4-5-11-6-7-12(13(8-11)29-3)32-22-20(28)18(26)16(24)14(33-22)9-30-21-19(27)17(25)15(23)10(2)31-21/h4,6-8,10,14-28H,1,5,9H2,2-3H3/t10-,14-,15-,16-,17+,18+,19-,20-,21-,22-/m0/s1
• InChIKey: KNUPPNGCEAQRSV-VXNNUJQLSA-N
• XLogP: -1.55
• TPSA: 167.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	472.49
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 163052931) is (2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol is C=CCc1ccc(O[C@H]2O[C@@H](CO[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1.

What is the InChIKey of (2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is KNUPPNGCEAQRSV-VXNNUJQLSA-N. The full InChI is InChI=1S/C22H32O11/c1-4-5-11-6-7-12(13(8-11)29-3)32-22-20(28)18(26)16(24)14(33-22)9-30-21-19(27)17(25)15(23)10(2)31-21/h4,6-8,10,14-28H,1,5,9H2,2-3H3/t10-,14-,15-,16-,17+,18+,19-,20-,21-,22-/m0/s1.

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

(2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 472.49 g/mol, XLogP of -1.55, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6S)-2-methyl-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 163052931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).