(4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol

C31H37N3O5 — CID 118332921

About (4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol

(4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol (PubChem CID 118332921) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is (4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol.

Molecular Properties

• Compound Name: (4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
• PubChem CID: 118332921
• Molecular Formula: C31H37N3O5
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.27
• IUPAC Name: (4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
• SMILES: C[C@@H]1C(OCc2ccccc2)C(O)OC(COCCc2ccc(CCN=[N+]=[N-])cc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C31H37N3O5/c1-23-29(37-20-26-8-4-2-5-9-26)28(39-31(35)30(23)38-21-27-10-6-3-7-11-27)22-36-19-17-25-14-12-24(13-15-25)16-18-33-34-32/h2-15,23,28-31,35H,16-22H2,1H3/t23-,28?,29+,30?,31?/m0/s1
• InChIKey: JIUKDVQVUBZZFD-UDWDGGTLSA-N
• XLogP: 5.62
• TPSA: 105.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol?

The IUPAC name of (4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol (CID 118332921) is (4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol.

What is the SMILES notation for (4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol?

The canonical SMILES for (4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol is C[C@@H]1C(OCc2ccccc2)C(O)OC(COCCc2ccc(CCN=[N+]=[N-])cc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of (4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol?

The InChIKey is JIUKDVQVUBZZFD-UDWDGGTLSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-23-29(37-20-26-8-4-2-5-9-26)28(39-31(35)30(23)38-21-27-10-6-3-7-11-27)22-36-19-17-25-14-12-24(13-15-25)16-18-33-34-32/h2-15,23,28-31,35H,16-22H2,1H3/t23-,28?,29+,30?,31?/m0/s1.

What are the key properties of (4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol?

(4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol has a molecular weight of 531.65 g/mol, XLogP of 5.62, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol is sourced from PubChem (CID 118332921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).