[1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate

C44H82O10 — CID 138239444

About [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate

[1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate (PubChem CID 138239444) has the molecular formula C44H82O10 and a molecular weight of 771.13 g/mol. Its IUPAC name is [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate.

Molecular Properties

• Compound Name: [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate
• PubChem CID: 138239444
• Molecular Formula: C44H82O10
• Molecular Weight: 771.13 g/mol
• Exact Mass: 770.59
• IUPAC Name: [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C44H82O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-40(47)53-37(35-51-39(46)32-30-28-10-8-6-4-2)36-52-44-43(50)42(49)41(48)38(34-45)54-44/h16-17,37-38,41-45,48-50H,3-15,18-36H2,1-2H3/b17-16-
• InChIKey: PTQRPCNOCJWPEQ-MSUUIHNZSA-N
• XLogP: 9.17
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.13
LogP ≤ 5	9.17
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-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate?

The IUPAC name of [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate (CID 138239444) is [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate.

What is the SMILES notation for [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate?

The canonical SMILES for [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate?

The InChIKey is PTQRPCNOCJWPEQ-MSUUIHNZSA-N. The full InChI is InChI=1S/C44H82O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-40(47)53-37(35-51-39(46)32-30-28-10-8-6-4-2)36-52-44-43(50)42(49)41(48)38(34-45)54-44/h16-17,37-38,41-45,48-50H,3-15,18-36H2,1-2H3/b17-16-.

What are the key properties of [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate?

[1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate has a molecular weight of 771.13 g/mol, XLogP of 9.17, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate is sourced from PubChem (CID 138239444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).