(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol

C21H36O11 — CID 162881618

About (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol (PubChem CID 162881618) has the molecular formula C21H36O11 and a molecular weight of 464.51 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol
• PubChem CID: 162881618
• Molecular Formula: C21H36O11
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.23
• IUPAC Name: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol
• SMILES: C=C[C@@](C)(O)CCC=C(C)CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H36O11/c1-4-20(3,27)7-5-6-12(2)8-29-18-16(25)15(24)14(23)13(32-18)9-30-19-17(26)21(28,10-22)11-31-19/h4,6,13-19,22-28H,1,5,7-11H2,2-3H3/t13-,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1
• InChIKey: GYCCKIFAOQLGEO-CXOSIJTLSA-N
• XLogP: -2.07
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	7
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 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol (CID 162881618) is (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol is C=C[C@@](C)(O)CCC=C(C)CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol?

The InChIKey is GYCCKIFAOQLGEO-CXOSIJTLSA-N. The full InChI is InChI=1S/C21H36O11/c1-4-20(3,27)7-5-6-12(2)8-29-18-16(25)15(24)14(23)13(32-18)9-30-19-17(26)21(28,10-22)11-31-19/h4,6,13-19,22-28H,1,5,7-11H2,2-3H3/t13-,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol?

(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol has a molecular weight of 464.51 g/mol, XLogP of -2.07, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162881618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).