(3R,4S,5R,6R)-2-(1,2-dihydroxyhenicosa-12,15-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C27H50O8 — CID 90749274

About (3R,4S,5R,6R)-2-(1,2-dihydroxyhenicosa-12,15-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5R,6R)-2-(1,2-dihydroxyhenicosa-12,15-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90749274) has the molecular formula C27H50O8 and a molecular weight of 502.69 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-(1,2-dihydroxyhenicosa-12,15-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3R,4S,5R,6R)-2-(1,2-dihydroxyhenicosa-12,15-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 90749274
• Molecular Formula: C27H50O8
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.35
• IUPAC Name: (3R,4S,5R,6R)-2-(1,2-dihydroxyhenicosa-12,15-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCC=CCC=CCCCCCCCCC(OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)CO
• InChI: InChI=1S/C27H50O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(21(30)19-28)34-27-26(33)25(32)24(31)23(20-29)35-27/h6-7,9-10,21-33H,2-5,8,11-20H2,1H3/t21?,22?,23-,24+,25+,26-,27?/m1/s1
• InChIKey: GKDGMGXBEUPZSD-WBZZVDTASA-N
• XLogP: 2.73
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-(1,2-dihydroxyhenicosa-12,15-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (3R,4S,5R,6R)-2-(1,2-dihydroxyhenicosa-12,15-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90749274) is (3R,4S,5R,6R)-2-(1,2-dihydroxyhenicosa-12,15-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (3R,4S,5R,6R)-2-(1,2-dihydroxyhenicosa-12,15-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (3R,4S,5R,6R)-2-(1,2-dihydroxyhenicosa-12,15-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCC=CCC=CCCCCCCCCC(OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)CO.

What is the InChIKey of (3R,4S,5R,6R)-2-(1,2-dihydroxyhenicosa-12,15-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is GKDGMGXBEUPZSD-WBZZVDTASA-N. The full InChI is InChI=1S/C27H50O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(21(30)19-28)34-27-26(33)25(32)24(31)23(20-29)35-27/h6-7,9-10,21-33H,2-5,8,11-20H2,1H3/t21?,22?,23-,24+,25+,26-,27?/m1/s1.

What are the key properties of (3R,4S,5R,6R)-2-(1,2-dihydroxyhenicosa-12,15-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol?

(3R,4S,5R,6R)-2-(1,2-dihydroxyhenicosa-12,15-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 502.69 g/mol, XLogP of 2.73, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R,6R)-2-(1,2-dihydroxyhenicosa-12,15-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90749274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).