[5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate

C45H61NO4 — CID 101360929

About [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate

[5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 101360929) has the molecular formula C45H61NO4 and a molecular weight of 679.99 g/mol. Its IUPAC name is [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

• Compound Name: [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate
• PubChem CID: 101360929
• Molecular Formula: C45H61NO4
• Molecular Weight: 679.99 g/mol
• Exact Mass: 679.46
• IUPAC Name: [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate
• SMILES: CCCCCCCCCCCCCCCCC1(C)CCc2c(c(C)c(C)c(OC(C)=O)c2C2=NO[C@H](c3ccccc3)[C@H]2c2ccccc2)O1
• InChI: InChI=1S/C45H61NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-31-45(5)32-30-38-40(43(48-35(4)47)34(3)33(2)42(38)49-45)41-39(36-26-21-19-22-27-36)44(50-46-41)37-28-23-20-24-29-37/h19-24,26-29,39,44H,6-18,25,30-32H2,1-5H3/t39-,44+,45?/m0/s1
• InChIKey: YEPJRBAYEWQBTI-XQRAWVANSA-N
• XLogP: 12.44
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.99
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate?

The IUPAC name of [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate (CID 101360929) is [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate.

What is the SMILES notation for [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate?

The canonical SMILES for [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate is CCCCCCCCCCCCCCCCC1(C)CCc2c(c(C)c(C)c(OC(C)=O)c2C2=NO[C@H](c3ccccc3)[C@H]2c2ccccc2)O1.

What is the InChIKey of [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate?

The InChIKey is YEPJRBAYEWQBTI-XQRAWVANSA-N. The full InChI is InChI=1S/C45H61NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-31-45(5)32-30-38-40(43(48-35(4)47)34(3)33(2)42(38)49-45)41-39(36-26-21-19-22-27-36)44(50-46-41)37-28-23-20-24-29-37/h19-24,26-29,39,44H,6-18,25,30-32H2,1-5H3/t39-,44+,45?/m0/s1.

What are the key properties of [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate?

[5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 679.99 g/mol, XLogP of 12.44, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 101360929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).