(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde

C36H54O5 — CID 101388975

About (2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde

(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde (PubChem CID 101388975) has the molecular formula C36H54O5 and a molecular weight of 566.82 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
• PubChem CID: 101388975
• Molecular Formula: C36H54O5
• Molecular Weight: 566.82 g/mol
• Exact Mass: 566.40
• IUPAC Name: (2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
• SMILES: CCCCCCCCCCCCCCCCOC[C@H]1O[C@H](C=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C36H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-38-30-34-36(40-29-32-24-19-16-20-25-32)35(33(27-37)41-34)39-28-31-22-17-15-18-23-31/h15-20,22-25,27,33-36H,2-14,21,26,28-30H2,1H3/t33-,34-,35-,36-/m1/s1
• InChIKey: OUSUZCZAKSUWGP-MGXDLYCJSA-N
• XLogP: 8.62
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.82
LogP ≤ 5	8.62
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'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde?

The IUPAC name of (2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde (CID 101388975) is (2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde.

What is the SMILES notation for (2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde?

The canonical SMILES for (2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde is CCCCCCCCCCCCCCCCOC[C@H]1O[C@H](C=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of (2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde?

The InChIKey is OUSUZCZAKSUWGP-MGXDLYCJSA-N. The full InChI is InChI=1S/C36H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-38-30-34-36(40-29-32-24-19-16-20-25-32)35(33(27-37)41-34)39-28-31-22-17-15-18-23-31/h15-20,22-25,27,33-36H,2-14,21,26,28-30H2,1H3/t33-,34-,35-,36-/m1/s1.

What are the key properties of (2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde?

(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde has a molecular weight of 566.82 g/mol, XLogP of 8.62, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde is sourced from PubChem (CID 101388975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).