(2S,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane

C30H50O — CID 10025512

About (2S,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane

(2S,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane (PubChem CID 10025512) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (2S,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane.

Molecular Properties

• Compound Name: (2S,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
• PubChem CID: 10025512
• Molecular Formula: C30H50O
• Molecular Weight: 426.73 g/mol
• Exact Mass: 426.39
• IUPAC Name: (2S,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CCC=C(C)C
• InChI: InChI=1S/C30H50O/c1-24(2)14-11-18-27(6)20-12-19-26(5)16-9-10-17-28(7)21-22-29-30(8,31-29)23-13-15-25(3)4/h14-17,20,29H,9-13,18-19,21-23H2,1-8H3/b26-16+,27-20+,28-17+/t29-,30-/m0/s1
• InChIKey: ZBGRMKZSJNJFTN-RDYFRTLMSA-N
• XLogP: 9.82
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.73
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane?

The IUPAC name of (2S,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane (CID 10025512) is (2S,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane.

What is the SMILES notation for (2S,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane?

The canonical SMILES for (2S,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CCC=C(C)C.

What is the InChIKey of (2S,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane?

The InChIKey is ZBGRMKZSJNJFTN-RDYFRTLMSA-N. The full InChI is InChI=1S/C30H50O/c1-24(2)14-11-18-27(6)20-12-19-26(5)16-9-10-17-28(7)21-22-29-30(8,31-29)23-13-15-25(3)4/h14-17,20,29H,9-13,18-19,21-23H2,1-8H3/b26-16+,27-20+,28-17+/t29-,30-/m0/s1.

What are the key properties of (2S,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane?

(2S,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane has a molecular weight of 426.73 g/mol, XLogP of 9.82, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane is sourced from PubChem (CID 10025512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).