2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde

C22H35NO4 — CID 134550238

About 2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde

2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde (PubChem CID 134550238) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde
• PubChem CID: 134550238
• Molecular Formula: C22H35NO4
• Molecular Weight: 377.53 g/mol
• Exact Mass: 377.26
• IUPAC Name: 2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde
• SMILES: CNC1CC(C)C(C/C=C(C)/C=C/C2CC3(CO3)C[C@@H](CC=O)O2)OC1C
• InChI: InChI=1S/C22H35NO4/c1-15(6-8-21-16(2)11-20(23-4)17(3)26-21)5-7-18-12-22(14-25-22)13-19(27-18)9-10-24/h5-7,10,16-21,23H,8-9,11-14H2,1-4H3/b7-5+,15-6+/t16?,17?,18?,19-,20?,21?,22?/m1/s1
• InChIKey: JKQXKAUGAOOUPG-JVUIDYOASA-N
• XLogP: 3.19
• TPSA: 60.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.53
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde?

The IUPAC name of 2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde (CID 134550238) is 2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde.

What is the SMILES notation for 2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde?

The canonical SMILES for 2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde is CNC1CC(C)C(C/C=C(C)/C=C/C2CC3(CO3)C[C@@H](CC=O)O2)OC1C.

What is the InChIKey of 2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde?

The InChIKey is JKQXKAUGAOOUPG-JVUIDYOASA-N. The full InChI is InChI=1S/C22H35NO4/c1-15(6-8-21-16(2)11-20(23-4)17(3)26-21)5-7-18-12-22(14-25-22)13-19(27-18)9-10-24/h5-7,10,16-21,23H,8-9,11-14H2,1-4H3/b7-5+,15-6+/t16?,17?,18?,19-,20?,21?,22?/m1/s1.

What are the key properties of 2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde?

2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde has a molecular weight of 377.53 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde is sourced from PubChem (CID 134550238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).