2-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]acetaldehyde

C21H36O4 — CID 139249747

About 2-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]acetaldehyde

2-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]acetaldehyde (PubChem CID 139249747) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]acetaldehyde
• PubChem CID: 139249747
• Molecular Formula: C21H36O4
• Molecular Weight: 352.52 g/mol
• Exact Mass: 352.26
• IUPAC Name: 2-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]acetaldehyde
• SMILES: CC(C)[C@@H]1CC[C@@H](C)CC12OCC[C@@H](C[C@H]1CCC[C@@H](CC=O)O1)O2
• InChI: InChI=1S/C21H36O4/c1-15(2)20-8-7-16(3)14-21(20)23-12-10-19(25-21)13-18-6-4-5-17(24-18)9-11-22/h11,15-20H,4-10,12-14H2,1-3H3/t16-,17+,18-,19+,20+,21?/m1/s1
• InChIKey: RNCPFXGDXPSWKZ-VVWVRIMMSA-N
• XLogP: 4.50
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.52
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]acetaldehyde?

The IUPAC name of 2-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]acetaldehyde (CID 139249747) is 2-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]acetaldehyde.

What is the SMILES notation for 2-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]acetaldehyde?

The canonical SMILES for 2-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]acetaldehyde is CC(C)[C@@H]1CC[C@@H](C)CC12OCC[C@@H](C[C@H]1CCC[C@@H](CC=O)O1)O2.

What is the InChIKey of 2-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]acetaldehyde?

The InChIKey is RNCPFXGDXPSWKZ-VVWVRIMMSA-N. The full InChI is InChI=1S/C21H36O4/c1-15(2)20-8-7-16(3)14-21(20)23-12-10-19(25-21)13-18-6-4-5-17(24-18)9-11-22/h11,15-20H,4-10,12-14H2,1-3H3/t16-,17+,18-,19+,20+,21?/m1/s1.

What are the key properties of 2-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]acetaldehyde?

2-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]acetaldehyde has a molecular weight of 352.52 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]acetaldehyde is sourced from PubChem (CID 139249747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).