(2R,3S,4R,5R,6S)-2-[(3R,4E,6E,10R)-2,10-dihydroxy-2,6,10-trimethyldodeca-4,6,11-trien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C21H36O8 — CID 127029478

About (2R,3S,4R,5R,6S)-2-[(3R,4E,6E,10R)-2,10-dihydroxy-2,6,10-trimethyldodeca-4,6,11-trien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-[(3R,4E,6E,10R)-2,10-dihydroxy-2,6,10-trimethyldodeca-4,6,11-trien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 127029478) has the molecular formula C21H36O8 and a molecular weight of 416.51 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-[(3R,4E,6E,10R)-2,10-dihydroxy-2,6,10-trimethyldodeca-4,6,11-trien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6S)-2-[(3R,4E,6E,10R)-2,10-dihydroxy-2,6,10-trimethyldodeca-4,6,11-trien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 127029478
• Molecular Formula: C21H36O8
• Molecular Weight: 416.51 g/mol
• Exact Mass: 416.24
• IUPAC Name: (2R,3S,4R,5R,6S)-2-[(3R,4E,6E,10R)-2,10-dihydroxy-2,6,10-trimethyldodeca-4,6,11-trien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C[C@](C)(O)CC/C=C(C)/C=C/[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O
• InChI: InChI=1S/C21H36O8/c1-6-21(5,27)11-7-8-13(2)9-10-15(20(3,4)26)29-19-18(25)17(24)16(23)14(12-22)28-19/h6,8-10,14-19,22-27H,1,7,11-12H2,2-5H3/b10-9+,13-8+/t14-,15+,16-,17+,18-,19+,21-/m0/s1
• InChIKey: RJDNUDBXUAJAGE-WRJWLRLJSA-N
• XLogP: 0.16
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.51
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-[(3R,4E,6E,10R)-2,10-dihydroxy-2,6,10-trimethyldodeca-4,6,11-trien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4R,5R,6S)-2-[(3R,4E,6E,10R)-2,10-dihydroxy-2,6,10-trimethyldodeca-4,6,11-trien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 127029478) is (2R,3S,4R,5R,6S)-2-[(3R,4E,6E,10R)-2,10-dihydroxy-2,6,10-trimethyldodeca-4,6,11-trien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4R,5R,6S)-2-[(3R,4E,6E,10R)-2,10-dihydroxy-2,6,10-trimethyldodeca-4,6,11-trien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4R,5R,6S)-2-[(3R,4E,6E,10R)-2,10-dihydroxy-2,6,10-trimethyldodeca-4,6,11-trien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C=C[C@](C)(O)CC/C=C(C)/C=C/[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O.

What is the InChIKey of (2R,3S,4R,5R,6S)-2-[(3R,4E,6E,10R)-2,10-dihydroxy-2,6,10-trimethyldodeca-4,6,11-trien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is RJDNUDBXUAJAGE-WRJWLRLJSA-N. The full InChI is InChI=1S/C21H36O8/c1-6-21(5,27)11-7-8-13(2)9-10-15(20(3,4)26)29-19-18(25)17(24)16(23)14(12-22)28-19/h6,8-10,14-19,22-27H,1,7,11-12H2,2-5H3/b10-9+,13-8+/t14-,15+,16-,17+,18-,19+,21-/m0/s1.

What are the key properties of (2R,3S,4R,5R,6S)-2-[(3R,4E,6E,10R)-2,10-dihydroxy-2,6,10-trimethyldodeca-4,6,11-trien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3S,4R,5R,6S)-2-[(3R,4E,6E,10R)-2,10-dihydroxy-2,6,10-trimethyldodeca-4,6,11-trien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 416.51 g/mol, XLogP of 0.16, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6S)-2-[(3R,4E,6E,10R)-2,10-dihydroxy-2,6,10-trimethyldodeca-4,6,11-trien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 127029478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).