methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate

C25H42O4 — CID 162879998

About methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate

methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate (PubChem CID 162879998) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate
• PubChem CID: 162879998
• Molecular Formula: C25H42O4
• Molecular Weight: 406.61 g/mol
• Exact Mass: 406.31
• IUPAC Name: methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate
• SMILES: COC(=O)[C@@H](C)[C@@H]1CC[C@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OO1
• InChI: InChI=1S/C25H42O4/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-25(6)18-16-23(28-29-25)22(5)24(26)27-7/h11,13,15,22-23H,8-10,12,14,16-18H2,1-7H3/b20-13+,21-15+/t22-,23-,25-/m0/s1
• InChIKey: LCYOYORSUQYOEM-UROWAHFNSA-N
• XLogP: 6.86
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.61
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate (CID 162879998) is methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate is COC(=O)[C@@H](C)[C@@H]1CC[C@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OO1.

What is the InChIKey of methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate?

The InChIKey is LCYOYORSUQYOEM-UROWAHFNSA-N. The full InChI is InChI=1S/C25H42O4/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-25(6)18-16-23(28-29-25)22(5)24(26)27-7/h11,13,15,22-23H,8-10,12,14,16-18H2,1-7H3/b20-13+,21-15+/t22-,23-,25-/m0/s1.

What are the key properties of methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate?

methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate has a molecular weight of 406.61 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate is sourced from PubChem (CID 162879998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).