(2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]oxirane

C32H54O — CID 163028274

About (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]oxirane

(2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]oxirane (PubChem CID 163028274) has the molecular formula C32H54O and a molecular weight of 454.78 g/mol. Its IUPAC name is (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]oxirane.

Molecular Properties

• Compound Name: (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]oxirane
• PubChem CID: 163028274
• Molecular Formula: C32H54O
• Molecular Weight: 454.78 g/mol
• Exact Mass: 454.42
• IUPAC Name: (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]oxirane
• SMILES: C=C(CCC=C(C)C)[C@H](C)CC[C@@]1(C)O[C@@H]1CC/C=C(\C)CC/C=C(\C)CC[C@H](C)C(=C)C
• InChI: InChI=1S/C32H54O/c1-24(2)14-11-18-29(8)30(9)22-23-32(10)31(33-32)19-13-17-26(5)15-12-16-27(6)20-21-28(7)25(3)4/h14,16-17,28,30-31H,3,8,11-13,15,18-23H2,1-2,4-7,9-10H3/b26-17+,27-16+/t28-,30+,31+,32+/m0/s1
• InChIKey: XFJKLZZPGOOEIU-PGFHKUAVSA-N
• XLogP: 10.31
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.78
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]oxirane?

The IUPAC name of (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]oxirane (CID 163028274) is (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]oxirane.

What is the SMILES notation for (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]oxirane?

The canonical SMILES for (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]oxirane is C=C(CCC=C(C)C)[C@H](C)CC[C@@]1(C)O[C@@H]1CC/C=C(\C)CC/C=C(\C)CC[C@H](C)C(=C)C.

What is the InChIKey of (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]oxirane?

The InChIKey is XFJKLZZPGOOEIU-PGFHKUAVSA-N. The full InChI is InChI=1S/C32H54O/c1-24(2)14-11-18-29(8)30(9)22-23-32(10)31(33-32)19-13-17-26(5)15-12-16-27(6)20-21-28(7)25(3)4/h14,16-17,28,30-31H,3,8,11-13,15,18-23H2,1-2,4-7,9-10H3/b26-17+,27-16+/t28-,30+,31+,32+/m0/s1.

What are the key properties of (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]oxirane?

(2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]oxirane has a molecular weight of 454.78 g/mol, XLogP of 10.31, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]oxirane is sourced from PubChem (CID 163028274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).