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

C21H38O8 — CID 51694597

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

(2S,3R,4S,5S,6R)-2-[(3R,6E,10R)-3,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 51694597) has the molecular formula C21H38O8 and a molecular weight of 418.53 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(3R,6E,10R)-3,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(3R,6E,10R)-3,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 51694597
• Molecular Formula: C21H38O8
• Molecular Weight: 418.53 g/mol
• Exact Mass: 418.26
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(3R,6E,10R)-3,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C[C@](C)(O)CC/C=C(\C)CC[C@@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H38O8/c1-6-21(5,27)11-7-8-13(2)9-10-15(23)20(3,4)29-19-18(26)17(25)16(24)14(12-22)28-19/h6,8,14-19,22-27H,1,7,9-12H2,2-5H3/b13-8+/t14-,15-,16-,17+,18-,19+,21+/m1/s1
• InChIKey: WKYGQQFTDYRORI-YKHOZLKDSA-N
• XLogP: 0.39
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.53
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(3R,6E,10R)-3,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 51694597) is (2S,3R,4S,5S,6R)-2-[(3R,6E,10R)-3,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

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

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

The InChIKey is WKYGQQFTDYRORI-YKHOZLKDSA-N. The full InChI is InChI=1S/C21H38O8/c1-6-21(5,27)11-7-8-13(2)9-10-15(23)20(3,4)29-19-18(26)17(25)16(24)14(12-22)28-19/h6,8,14-19,22-27H,1,7,9-12H2,2-5H3/b13-8+/t14-,15-,16-,17+,18-,19+,21+/m1/s1.

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

(2S,3R,4S,5S,6R)-2-[(3R,6E,10R)-3,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 418.53 g/mol, XLogP of 0.39, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(3R,6E,10R)-3,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 51694597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).