[(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-6-enoate

C44H82O10 — CID 134748516

About [(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-6-enoate

[(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-6-enoate (PubChem CID 134748516) has the molecular formula C44H82O10 and a molecular weight of 771.13 g/mol. Its IUPAC name is [(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-6-enoate.

Molecular Properties

• Compound Name: [(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-6-enoate
• PubChem CID: 134748516
• Molecular Formula: C44H82O10
• Molecular Weight: 771.13 g/mol
• Exact Mass: 770.59
• IUPAC Name: [(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-6-enoate
• SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H82O10/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(46)51-35-37(36-52-44-43(50)42(49)41(48)38(34-45)54-44)53-40(47)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h22,24,37-38,41-45,48-50H,3-21,23,25-36H2,1-2H3/b24-22+/t37-,38-,41+,42?,43?,44-/m0/s1
• InChIKey: LYMJXYTYUZLPCP-QRWDSCOXSA-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 [(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-6-enoate?

The IUPAC name of [(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-6-enoate (CID 134748516) is [(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-6-enoate.

What is the SMILES notation for [(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-6-enoate?

The canonical SMILES for [(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-6-enoate is CCCCCCCCCCC/C=C/CCCCC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-6-enoate?

The InChIKey is LYMJXYTYUZLPCP-QRWDSCOXSA-N. The full InChI is InChI=1S/C44H82O10/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(46)51-35-37(36-52-44-43(50)42(49)41(48)38(34-45)54-44)53-40(47)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h22,24,37-38,41-45,48-50H,3-21,23,25-36H2,1-2H3/b24-22+/t37-,38-,41+,42?,43?,44-/m0/s1.

What are the key properties of [(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-6-enoate?

[(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-6-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 [(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-octadec-6-enoate is sourced from PubChem (CID 134748516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).