(2S,3R,4S,5S,6R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

C21H36O10 — CID 68983371

About (2S,3R,4S,5S,6R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 68983371) has the molecular formula C21H36O10 and a molecular weight of 448.51 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• PubChem CID: 68983371
• Molecular Formula: C21H36O10
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.23
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• SMILES: CC(C)=CCC/C(C)=C/CO[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-21-19(27)17(25)16(24)14(31-21)10-30-20-18(26)15(23)13(22)9-29-20/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7+/t13-,14-,15-,16-,17+,18+,19-,20+,21+/m1/s1
• InChIKey: IEGFOTASSBZIBZ-UWJJSDDVSA-N
• XLogP: -1.04
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 68983371) is (2S,3R,4S,5S,6R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

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

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

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

The InChIKey is IEGFOTASSBZIBZ-UWJJSDDVSA-N. The full InChI is InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-21-19(27)17(25)16(24)14(31-21)10-30-20-18(26)15(23)13(22)9-29-20/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7+/t13-,14-,15-,16-,17+,18+,19-,20+,21+/m1/s1.

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

(2S,3R,4S,5S,6R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 448.51 g/mol, XLogP of -1.04, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 68983371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).