(2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C20H28O8 — CID 162854773

About (2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162854773) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162854773
• Molecular Formula: C20H28O8
• Molecular Weight: 396.44 g/mol
• Exact Mass: 396.18
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC=CC#CC#CC=CCC[C@@H](CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C20H28O8/c21-12-9-7-5-3-1-2-4-6-8-10-15(11-13-22)27-20-19(26)18(25)17(24)16(14-23)28-20/h4,6-7,9,15-26H,8,10-14H2/t15-,16+,17+,18-,19+,20+/m0/s1
• InChIKey: SRJOBDHLJGPZCW-IEJRGFGGSA-N
• XLogP: -1.55
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.44
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162854773) is (2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC=CC#CC#CC=CCC[C@@H](CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is SRJOBDHLJGPZCW-IEJRGFGGSA-N. The full InChI is InChI=1S/C20H28O8/c21-12-9-7-5-3-1-2-4-6-8-10-15(11-13-22)27-20-19(26)18(25)17(24)16(14-23)28-20/h4,6-7,9,15-26H,8,10-14H2/t15-,16+,17+,18-,19+,20+/m0/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 396.44 g/mol, XLogP of -1.55, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162854773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).