2-[(1S,5S)-2-[[(2S,6R)-2-acetyl-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde

C20H30O3 — CID 11197952

About 2-[(1S,5S)-2-[[(2S,6R)-2-acetyl-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde

2-[(1S,5S)-2-[[(2S,6R)-2-acetyl-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde (PubChem CID 11197952) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-[(1S,5S)-2-[[(2S,6R)-2-acetyl-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(1S,5S)-2-[[(2S,6R)-2-acetyl-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde
• PubChem CID: 11197952
• Molecular Formula: C20H30O3
• Molecular Weight: 318.46 g/mol
• Exact Mass: 318.22
• IUPAC Name: 2-[(1S,5S)-2-[[(2S,6R)-2-acetyl-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde
• SMILES: CC(=O)[C@@H]1CC=C(C)[C@@H](CC2=CC[C@@H](C(C)C)[C@]2(C)CC=O)O1
• InChI: InChI=1S/C20H30O3/c1-13(2)17-8-7-16(20(17,5)10-11-21)12-19-14(3)6-9-18(23-19)15(4)22/h6-7,11,13,17-19H,8-10,12H2,1-5H3/t17-,18-,19+,20+/m0/s1
• InChIKey: IAQSQYPKNLLXAC-VNTMZGSJSA-N
• XLogP: 4.27
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.46
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-2-[[(2S,6R)-2-acetyl-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde?

The IUPAC name of 2-[(1S,5S)-2-[[(2S,6R)-2-acetyl-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde (CID 11197952) is 2-[(1S,5S)-2-[[(2S,6R)-2-acetyl-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde.

What is the SMILES notation for 2-[(1S,5S)-2-[[(2S,6R)-2-acetyl-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde?

The canonical SMILES for 2-[(1S,5S)-2-[[(2S,6R)-2-acetyl-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde is CC(=O)[C@@H]1CC=C(C)[C@@H](CC2=CC[C@@H](C(C)C)[C@]2(C)CC=O)O1.

What is the InChIKey of 2-[(1S,5S)-2-[[(2S,6R)-2-acetyl-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde?

The InChIKey is IAQSQYPKNLLXAC-VNTMZGSJSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)17-8-7-16(20(17,5)10-11-21)12-19-14(3)6-9-18(23-19)15(4)22/h6-7,11,13,17-19H,8-10,12H2,1-5H3/t17-,18-,19+,20+/m0/s1.

What are the key properties of 2-[(1S,5S)-2-[[(2S,6R)-2-acetyl-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde?

2-[(1S,5S)-2-[[(2S,6R)-2-acetyl-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde has a molecular weight of 318.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,5S)-2-[[(2S,6R)-2-acetyl-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde is sourced from PubChem (CID 11197952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).