2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde

C31H52O5 — CID 24970796

About 2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde

2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde (PubChem CID 24970796) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is 2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde
• PubChem CID: 24970796
• Molecular Formula: C31H52O5
• Molecular Weight: 504.75 g/mol
• Exact Mass: 504.38
• IUPAC Name: 2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde
• SMILES: CCCCCCCCCCCCCC[C@@H](CC[C@H]1C[C@@H](CC=O)O[C@@H](c2ccccc2)O1)OCOC
• InChI: InChI=1S/C31H52O5/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-28(34-26-33-2)21-22-29-25-30(23-24-32)36-31(35-29)27-18-15-14-16-19-27/h14-16,18-19,24,28-31H,3-13,17,20-23,25-26H2,1-2H3/t28-,29-,30+,31-/m0/s1
• InChIKey: OGIFDZBYLVYTFV-MBEDZMRZSA-N
• XLogP: 8.31
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.75
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde?

The IUPAC name of 2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde (CID 24970796) is 2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde.

What is the SMILES notation for 2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde?

The canonical SMILES for 2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde is CCCCCCCCCCCCCC[C@@H](CC[C@H]1C[C@@H](CC=O)O[C@@H](c2ccccc2)O1)OCOC.

What is the InChIKey of 2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde?

The InChIKey is OGIFDZBYLVYTFV-MBEDZMRZSA-N. The full InChI is InChI=1S/C31H52O5/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-28(34-26-33-2)21-22-29-25-30(23-24-32)36-31(35-29)27-18-15-14-16-19-27/h14-16,18-19,24,28-31H,3-13,17,20-23,25-26H2,1-2H3/t28-,29-,30+,31-/m0/s1.

What are the key properties of 2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde?

2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde has a molecular weight of 504.75 g/mol, XLogP of 8.31, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde is sourced from PubChem (CID 24970796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).