(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol

C19H26O9 — CID 132505998

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol (PubChem CID 132505998) has the molecular formula C19H26O9 and a molecular weight of 398.41 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol
• PubChem CID: 132505998
• Molecular Formula: C19H26O9
• Molecular Weight: 398.41 g/mol
• Exact Mass: 398.16
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol
• SMILES: C/C=C/C#CC#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)/C=C\C(O)CO
• InChI: InChI=1S/C19H26O9/c1-2-3-4-5-6-7-14(13(23)9-8-12(22)10-20)27-19-18(26)17(25)16(24)15(11-21)28-19/h2-3,8-9,12-26H,10-11H2,1H3/b3-2+,9-8-/t12?,13-,14+,15+,16+,17-,18+,19+/m0/s1
• InChIKey: LDKPVGBGYUSOJE-ICKVNFHYSA-N
• XLogP: -2.98
• TPSA: 160.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.41
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol (CID 132505998) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol is C/C=C/C#CC#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)/C=C\C(O)CO.

What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol?

The InChIKey is LDKPVGBGYUSOJE-ICKVNFHYSA-N. The full InChI is InChI=1S/C19H26O9/c1-2-3-4-5-6-7-14(13(23)9-8-12(22)10-20)27-19-18(26)17(25)16(24)15(11-21)28-19/h2-3,8-9,12-26H,10-11H2,1H3/b3-2+,9-8-/t12?,13-,14+,15+,16+,17-,18+,19+/m0/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol?

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol has a molecular weight of 398.41 g/mol, XLogP of -2.98, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 132505998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).