[(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate

C25H40O5 — CID 101025386

About [(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate

[(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate (PubChem CID 101025386) has the molecular formula C25H40O5 and a molecular weight of 422.57 g/mol. Its IUPAC name is [(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate
• PubChem CID: 101025386
• Molecular Formula: C25H40O5
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.29
• IUPAC Name: [(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate
• SMILES: CC(=O)OC[C@H](O)COC(=O)/C=[13C](/[13CH3])CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C25H40O5/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-25(28)30-18-24(27)17-29-23(6)26/h10,12,14,16,24,27H,7-9,11,13,15,17-18H2,1-6H3/b20-12+,21-14+,22-16-/t24-/m0/s1/i5+1,22+1
• InChIKey: YRLGSSSUMSWYFS-TZMQIKPISA-N
• XLogP: 5.60
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate?

The IUPAC name of [(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate (CID 101025386) is [(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate.

What is the SMILES notation for [(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate?

The canonical SMILES for [(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate is CC(=O)OC[C@H](O)COC(=O)/C=[13C](/[13CH3])CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.

What is the InChIKey of [(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate?

The InChIKey is YRLGSSSUMSWYFS-TZMQIKPISA-N. The full InChI is InChI=1S/C25H40O5/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-25(28)30-18-24(27)17-29-23(6)26/h10,12,14,16,24,27H,7-9,11,13,15,17-18H2,1-6H3/b20-12+,21-14+,22-16-/t24-/m0/s1/i5+1,22+1.

What are the key properties of [(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate?

[(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate has a molecular weight of 422.57 g/mol, XLogP of 5.60, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate is sourced from PubChem (CID 101025386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).