[(3R)-3-heptylhexadecoxy]methanethiol;(4R)-4-[[(3R)-3-heptylhexadecoxy]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol

C67H118N2O5S — CID 158477780

About [(3R)-3-heptylhexadecoxy]methanethiol;(4R)-4-[[(3R)-3-heptylhexadecoxy]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol

[(3R)-3-heptylhexadecoxy]methanethiol;(4R)-4-[[(3R)-3-heptylhexadecoxy]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol (PubChem CID 158477780) has the molecular formula C67H118N2O5S and a molecular weight of 1063.76 g/mol. Its IUPAC name is [(3R)-3-heptylhexadecoxy]methanethiol;(4R)-4-[[(3R)-3-heptylhexadecoxy]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol.

Molecular Properties

• Compound Name: [(3R)-3-heptylhexadecoxy]methanethiol;(4R)-4-[[(3R)-3-heptylhexadecoxy]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
• PubChem CID: 158477780
• Molecular Formula: C67H118N2O5S
• Molecular Weight: 1063.76 g/mol
• Exact Mass: 1062.88
• IUPAC Name: [(3R)-3-heptylhexadecoxy]methanethiol;(4R)-4-[[(3R)-3-heptylhexadecoxy]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
• SMILES: CCCCCCCCCCCCCC(CCCCCCC)CCOCS.CCCCCCCCCCCCC[C@@H](CCCCCCC)CCOC[C@@H]1COC(c2ccccc2)=N1.OC[C@@H]1COC(c2ccccc2)=N1
• InChI: InChI=1S/C33H57NO2.C24H50OS.C10H11NO2/c1-3-5-7-9-10-11-12-13-14-16-19-23-30(22-18-15-8-6-4-2)26-27-35-28-32-29-36-33(34-32)31-24-20-17-21-25-31;1-3-5-7-9-10-11-12-13-14-16-18-20-24(21-22-25-23-26)19-17-15-8-6-4-2;12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h17,20-21,24-25,30,32H,3-16,18-19,22-23,26-29H2,1-2H3;24,26H,3-23H2,1-2H3;1-5,9,12H,6-7H2/t30-,32-;;9-/m1.1/s1
• InChIKey: HHDKWUKKRDJGEU-YPPPOWCRSA-N
• XLogP: 19.70
• TPSA: 81.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.76
LogP ≤ 5	19.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-heptylhexadecoxy]methanethiol;(4R)-4-[[(3R)-3-heptylhexadecoxy]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol?

The IUPAC name of [(3R)-3-heptylhexadecoxy]methanethiol;(4R)-4-[[(3R)-3-heptylhexadecoxy]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol (CID 158477780) is [(3R)-3-heptylhexadecoxy]methanethiol;(4R)-4-[[(3R)-3-heptylhexadecoxy]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol.

What is the SMILES notation for [(3R)-3-heptylhexadecoxy]methanethiol;(4R)-4-[[(3R)-3-heptylhexadecoxy]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol?

The canonical SMILES for [(3R)-3-heptylhexadecoxy]methanethiol;(4R)-4-[[(3R)-3-heptylhexadecoxy]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol is CCCCCCCCCCCCCC(CCCCCCC)CCOCS.CCCCCCCCCCCCC[C@@H](CCCCCCC)CCOC[C@@H]1COC(c2ccccc2)=N1.OC[C@@H]1COC(c2ccccc2)=N1.

What is the InChIKey of [(3R)-3-heptylhexadecoxy]methanethiol;(4R)-4-[[(3R)-3-heptylhexadecoxy]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol?

The InChIKey is HHDKWUKKRDJGEU-YPPPOWCRSA-N. The full InChI is InChI=1S/C33H57NO2.C24H50OS.C10H11NO2/c1-3-5-7-9-10-11-12-13-14-16-19-23-30(22-18-15-8-6-4-2)26-27-35-28-32-29-36-33(34-32)31-24-20-17-21-25-31;1-3-5-7-9-10-11-12-13-14-16-18-20-24(21-22-25-23-26)19-17-15-8-6-4-2;12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h17,20-21,24-25,30,32H,3-16,18-19,22-23,26-29H2,1-2H3;24,26H,3-23H2,1-2H3;1-5,9,12H,6-7H2/t30-,32-;;9-/m1.1/s1.

What are the key properties of [(3R)-3-heptylhexadecoxy]methanethiol;(4R)-4-[[(3R)-3-heptylhexadecoxy]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol?

[(3R)-3-heptylhexadecoxy]methanethiol;(4R)-4-[[(3R)-3-heptylhexadecoxy]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol has a molecular weight of 1063.76 g/mol, XLogP of 19.70, 48 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-heptylhexadecoxy]methanethiol;(4R)-4-[[(3R)-3-heptylhexadecoxy]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 158477780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).