[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate

C30H52O10 — CID 138196643

About [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate

[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 138196643) has the molecular formula C30H52O10 and a molecular weight of 572.74 g/mol. Its IUPAC name is [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 138196643
• Molecular Formula: C30H52O10
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.36
• IUPAC Name: [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(C)=O)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C30H52O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)39-24(21-37-23(2)32)22-38-30-29(36)28(35)27(34)25(20-31)40-30/h8-9,11-12,24-25,27-31,34-36H,3-7,10,13-22H2,1-2H3/b9-8-,12-11-
• InChIKey: KRABBLCJKRLSGS-MURFETPASA-N
• XLogP: 3.48
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 138196643) is [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

What is the SMILES notation for [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The canonical SMILES for [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(C)=O)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is KRABBLCJKRLSGS-MURFETPASA-N. The full InChI is InChI=1S/C30H52O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)39-24(21-37-23(2)32)22-38-30-29(36)28(35)27(34)25(20-31)40-30/h8-9,11-12,24-25,27-31,34-36H,3-7,10,13-22H2,1-2H3/b9-8-,12-11-.

What are the key properties of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 572.74 g/mol, XLogP of 3.48, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 138196643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).