oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate

C50H64O7 — CID 70600397

About oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate

oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate (PubChem CID 70600397) has the molecular formula C50H64O7 and a molecular weight of 777.06 g/mol. Its IUPAC name is oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
• PubChem CID: 70600397
• Molecular Formula: C50H64O7
• Molecular Weight: 777.06 g/mol
• Exact Mass: 776.47
• IUPAC Name: oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
• SMILES: CCCC(C)C(C/C=C/[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CC=CCCCC(=O)OC1CCCCO1)OC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C50H64O7/c1-3-22-38(2)45(57-50(39-23-9-6-10-24-39,40-25-11-7-12-26-40)41-27-13-8-14-28-41)31-21-30-43-42(44(51)37-46(43)55-48-33-17-19-35-53-48)29-15-4-5-16-32-47(52)56-49-34-18-20-36-54-49/h4,6-15,21,23-28,30,38,42-43,45-46,48-49H,3,5,16-20,22,29,31-37H2,1-2H3/b15-4?,30-21+/t38?,42-,43-,45?,46-,48?,49?/m1/s1
• InChIKey: GVHDQSSFNCCVDT-HBFBPKMFSA-N
• XLogP: 11.05
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.06
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?

The IUPAC name of oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate (CID 70600397) is oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate.

What is the SMILES notation for oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?

The canonical SMILES for oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate is CCCC(C)C(C/C=C/[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CC=CCCCC(=O)OC1CCCCO1)OC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?

The InChIKey is GVHDQSSFNCCVDT-HBFBPKMFSA-N. The full InChI is InChI=1S/C50H64O7/c1-3-22-38(2)45(57-50(39-23-9-6-10-24-39,40-25-11-7-12-26-40)41-27-13-8-14-28-41)31-21-30-43-42(44(51)37-46(43)55-48-33-17-19-35-53-48)29-15-4-5-16-32-47(52)56-49-34-18-20-36-54-49/h4,6-15,21,23-28,30,38,42-43,45-46,48-49H,3,5,16-20,22,29,31-37H2,1-2H3/b15-4?,30-21+/t38?,42-,43-,45?,46-,48?,49?/m1/s1.

What are the key properties of oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate?

oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 777.06 g/mol, XLogP of 11.05, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-2-yl 7-[(1R,2R,3R)-2-[(E)-5-methyl-4-trityloxyoct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 70600397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).