(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol

C21H30O11 — CID 162981609

About (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol (PubChem CID 162981609) has the molecular formula C21H30O11 and a molecular weight of 458.46 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-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]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-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol
• PubChem CID: 162981609
• Molecular Formula: C21H30O11
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.18
• IUPAC Name: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol
• SMILES: C/C=C/C#CC#C[C@@H](O)CCO[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/C21H30O11/c1-2-3-4-5-6-7-13(23)8-9-29-19-17(26)16(25)15(24)14(32-19)10-30-20-18(27)21(28,11-22)12-31-20/h2-3,13-20,22-28H,8-12H2,1H3/b3-2+/t13-,14-,15-,16+,17-,18+,19-,20-,21-/m1/s1
• InChIKey: DUYBDGOVGTYZNZ-NJUHCDHVSA-N
• XLogP: -3.40
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]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-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol (CID 162981609) is (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]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-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]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-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol is C/C=C/C#CC#C[C@@H](O)CCO[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-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol?

The InChIKey is DUYBDGOVGTYZNZ-NJUHCDHVSA-N. The full InChI is InChI=1S/C21H30O11/c1-2-3-4-5-6-7-13(23)8-9-29-19-17(26)16(25)15(24)14(32-19)10-30-20-18(27)21(28,11-22)12-31-20/h2-3,13-20,22-28H,8-12H2,1H3/b3-2+/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-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol?

(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol has a molecular weight of 458.46 g/mol, XLogP of -3.40, 8 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-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162981609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).