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

C33H56O — CID 163024207

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

(2S,3R)-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane (PubChem CID 163024207) has the molecular formula C33H56O and a molecular weight of 468.81 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane.

Molecular Properties

• Compound Name: (2S,3R)-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane
• PubChem CID: 163024207
• Molecular Formula: C33H56O
• Molecular Weight: 468.81 g/mol
• Exact Mass: 468.43
• IUPAC Name: (2S,3R)-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane
• SMILES: C=C(C)[C@H](C)CCC(=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/C33H56O/c1-24(2)28(7)19-18-27(6)15-12-14-26(5)16-13-17-32-33(11,34-32)23-22-31(10)30(9)21-20-29(8)25(3)4/h15-16,28-29,31-32H,1,3,9,12-14,17-23H2,2,4-8,10-11H3/b26-16+,27-15+/t28-,29+,31+,32+,33-/m0/s1
• InChIKey: ISROTQRUKDWPSJ-SXIHHXIASA-N
• XLogP: 10.55
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.81
LogP ≤ 5	10.55
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-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane?

The IUPAC name of (2S,3R)-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane (CID 163024207) is (2S,3R)-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane.

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

The canonical SMILES for (2S,3R)-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane is C=C(C)[C@H](C)CCC(=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 (2S,3R)-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane?

The InChIKey is ISROTQRUKDWPSJ-SXIHHXIASA-N. The full InChI is InChI=1S/C33H56O/c1-24(2)28(7)19-18-27(6)15-12-14-26(5)16-13-17-32-33(11,34-32)23-22-31(10)30(9)21-20-29(8)25(3)4/h15-16,28-29,31-32H,1,3,9,12-14,17-23H2,2,4-8,10-11H3/b26-16+,27-15+/t28-,29+,31+,32+,33-/m0/s1.

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

(2S,3R)-2-methyl-3-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane has a molecular weight of 468.81 g/mol, XLogP of 10.55, 18 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-[(3E,7E,11S)-4,8,11,12-tetramethyltrideca-3,7,12-trienyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane is sourced from PubChem (CID 163024207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).