(2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde

C23H32O3 — CID 10904399

About (2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde

(2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde (PubChem CID 10904399) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde.

Molecular Properties

• Compound Name: (2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde
• PubChem CID: 10904399
• Molecular Formula: C23H32O3
• Molecular Weight: 356.51 g/mol
• Exact Mass: 356.24
• IUPAC Name: (2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde
• SMILES: C=C(/C=C(\C)[C@@H](C)CCOCc1ccccc1)C[C@@H](C)C[C@H]1O[C@@H]1C=O
• InChI: InChI=1S/C23H32O3/c1-17(12-18(2)14-22-23(15-24)26-22)13-20(4)19(3)10-11-25-16-21-8-6-5-7-9-21/h5-9,13,15,18-19,22-23H,1,10-12,14,16H2,2-4H3/b20-13+/t18-,19+,22-,23-/m1/s1
• InChIKey: YJIMUAHTBNXBPT-NJWMSACHSA-N
• XLogP: 5.11
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.51
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde?

The IUPAC name of (2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde (CID 10904399) is (2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde.

What is the SMILES notation for (2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde?

The canonical SMILES for (2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde is C=C(/C=C(\C)[C@@H](C)CCOCc1ccccc1)C[C@@H](C)C[C@H]1O[C@@H]1C=O.

What is the InChIKey of (2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde?

The InChIKey is YJIMUAHTBNXBPT-NJWMSACHSA-N. The full InChI is InChI=1S/C23H32O3/c1-17(12-18(2)14-22-23(15-24)26-22)13-20(4)19(3)10-11-25-16-21-8-6-5-7-9-21/h5-9,13,15,18-19,22-23H,1,10-12,14,16H2,2-4H3/b20-13+/t18-,19+,22-,23-/m1/s1.

What are the key properties of (2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde?

(2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde has a molecular weight of 356.51 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde is sourced from PubChem (CID 10904399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).