[(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate

C33H58O9 — CID 157002590

About [(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate

[(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate (PubChem CID 157002590) has the molecular formula C33H58O9 and a molecular weight of 598.82 g/mol. Its IUPAC name is [(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate.

Molecular Properties

• Compound Name: [(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate
• PubChem CID: 157002590
• Molecular Formula: C33H58O9
• Molecular Weight: 598.82 g/mol
• Exact Mass: 598.41
• IUPAC Name: [(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate
• SMILES: CCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C33H58O9/c1-3-5-7-8-9-10-15-19-31(37)40-24-27(35)25-41-32(38)20-16-12-11-14-18-28-29(36)23-33(39)42-30(28)22-21-26(34)17-13-6-4-2/h11,14,21-22,26-30,33-36,39H,3-10,12-13,15-20,23-25H2,1-2H3/b14-11-,22-21+/t26-,27+,28-,29-,30+,33?/m0/s1
• InChIKey: PARFEDOXMKOIGA-CVOZYXSZSA-N
• XLogP: 5.27
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.82
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate?

The IUPAC name of [(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate (CID 157002590) is [(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate.

What is the SMILES notation for [(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate?

The canonical SMILES for [(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate is CCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of [(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate?

The InChIKey is PARFEDOXMKOIGA-CVOZYXSZSA-N. The full InChI is InChI=1S/C33H58O9/c1-3-5-7-8-9-10-15-19-31(37)40-24-27(35)25-41-32(38)20-16-12-11-14-18-28-29(36)23-33(39)42-30(28)22-21-26(34)17-13-6-4-2/h11,14,21-22,26-30,33-36,39H,3-10,12-13,15-20,23-25H2,1-2H3/b14-11-,22-21+/t26-,27+,28-,29-,30+,33?/m0/s1.

What are the key properties of [(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate?

[(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate has a molecular weight of 598.82 g/mol, XLogP of 5.27, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-hydroxypropyl] decanoate is sourced from PubChem (CID 157002590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).