(2S,3R,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

C21H36O10 — CID 15755841

About (2S,3R,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

(2S,3R,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 15755841) has the molecular formula C21H36O10 and a molecular weight of 448.51 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• PubChem CID: 15755841
• Molecular Formula: C21H36O10
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.23
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• SMILES: C=C[C@](C)(CCC=C(C)C)O[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/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13-,14+,15+,16-,17-,18-,19+,20+,21-/m1/s1
• InChIKey: OKNPZRJNRSGKME-OJBMFAFYSA-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,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 15755841) is (2S,3R,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is C=C[C@](C)(CCC=C(C)C)O[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,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?

The InChIKey is OKNPZRJNRSGKME-OJBMFAFYSA-N. The full InChI is InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13-,14+,15+,16-,17-,18-,19+,20+,21-/m1/s1.

What are the key properties of (2S,3R,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?

(2S,3R,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,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,4R,5R,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 15755841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).