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

C29H50O10 — CID 138276631

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

[1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138276631) has the molecular formula C29H50O10 and a molecular weight of 558.71 g/mol. Its IUPAC name is [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 138276631
• Molecular Formula: C29H50O10
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.34
• IUPAC Name: [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C29H50O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(32)38-22(20-36-24(31)4-2)21-37-29-28(35)27(34)26(33)23(19-30)39-29/h7-8,10-11,22-23,26-30,33-35H,3-6,9,12-21H2,1-2H3/b8-7-,11-10-
• InChIKey: UYRAGQPVRGKYPQ-NQLNTKRDSA-N
• XLogP: 3.09
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	3.09
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-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 138276631) is [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate.

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

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

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

The InChIKey is UYRAGQPVRGKYPQ-NQLNTKRDSA-N. The full InChI is InChI=1S/C29H50O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(32)38-22(20-36-24(31)4-2)21-37-29-28(35)27(34)26(33)23(19-30)39-29/h7-8,10-11,22-23,26-30,33-35H,3-6,9,12-21H2,1-2H3/b8-7-,11-10-.

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

[1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 558.71 g/mol, XLogP of 3.09, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-propanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138276631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).