(2S,3R)-2-methyl-3-[(E,8R,12R)-4,8,12,16-tetramethylheptadec-3-enyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane

C40H78O — CID 162958827

About (2S,3R)-2-methyl-3-[(E,8R,12R)-4,8,12,16-tetramethylheptadec-3-enyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane

(2S,3R)-2-methyl-3-[(E,8R,12R)-4,8,12,16-tetramethylheptadec-3-enyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane (PubChem CID 162958827) has the molecular formula C40H78O and a molecular weight of 575.06 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-[(E,8R,12R)-4,8,12,16-tetramethylheptadec-3-enyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane.

Molecular Properties

• Compound Name: (2S,3R)-2-methyl-3-[(E,8R,12R)-4,8,12,16-tetramethylheptadec-3-enyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane
• PubChem CID: 162958827
• Molecular Formula: C40H78O
• Molecular Weight: 575.06 g/mol
• Exact Mass: 574.61
• IUPAC Name: (2S,3R)-2-methyl-3-[(E,8R,12R)-4,8,12,16-tetramethylheptadec-3-enyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane
• SMILES: C/C(=C\CC[C@H]1O[C@@]1(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
• InChI: InChI=1S/C40H78O/c1-32(2)18-11-20-34(5)22-13-24-36(7)25-14-26-37(8)28-16-30-39-40(10,41-39)31-17-29-38(9)27-15-23-35(6)21-12-19-33(3)4/h28,32-36,38-39H,11-27,29-31H2,1-10H3/b37-28+/t34-,35-,36-,38-,39-,40+/m1/s1
• InChIKey: WZSNNMXVZLQRAE-RDUQQMHHSA-N
• XLogP: 13.75
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 27
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.06
LogP ≤ 5	13.75
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 (2S,3R)-2-methyl-3-[(E,8R,12R)-4,8,12,16-tetramethylheptadec-3-enyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane?

The IUPAC name of (2S,3R)-2-methyl-3-[(E,8R,12R)-4,8,12,16-tetramethylheptadec-3-enyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane (CID 162958827) is (2S,3R)-2-methyl-3-[(E,8R,12R)-4,8,12,16-tetramethylheptadec-3-enyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane.

What is the SMILES notation for (2S,3R)-2-methyl-3-[(E,8R,12R)-4,8,12,16-tetramethylheptadec-3-enyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane?

The canonical SMILES for (2S,3R)-2-methyl-3-[(E,8R,12R)-4,8,12,16-tetramethylheptadec-3-enyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane is C/C(=C\CC[C@H]1O[C@@]1(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.

What is the InChIKey of (2S,3R)-2-methyl-3-[(E,8R,12R)-4,8,12,16-tetramethylheptadec-3-enyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane?

The InChIKey is WZSNNMXVZLQRAE-RDUQQMHHSA-N. The full InChI is InChI=1S/C40H78O/c1-32(2)18-11-20-34(5)22-13-24-36(7)25-14-26-37(8)28-16-30-39-40(10,41-39)31-17-29-38(9)27-15-23-35(6)21-12-19-33(3)4/h28,32-36,38-39H,11-27,29-31H2,1-10H3/b37-28+/t34-,35-,36-,38-,39-,40+/m1/s1.

What are the key properties of (2S,3R)-2-methyl-3-[(E,8R,12R)-4,8,12,16-tetramethylheptadec-3-enyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane?

(2S,3R)-2-methyl-3-[(E,8R,12R)-4,8,12,16-tetramethylheptadec-3-enyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane has a molecular weight of 575.06 g/mol, XLogP of 13.75, 27 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-methyl-3-[(E,8R,12R)-4,8,12,16-tetramethylheptadec-3-enyl]-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxirane is sourced from PubChem (CID 162958827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).