1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one

C48H67FO12 — CID 18716253

About 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one

1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one (PubChem CID 18716253) has the molecular formula C48H67FO12 and a molecular weight of 855.05 g/mol. Its IUPAC name is 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
• PubChem CID: 18716253
• Molecular Formula: C48H67FO12
• Molecular Weight: 855.05 g/mol
• Exact Mass: 854.46
• IUPAC Name: 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
• SMILES: C=C1CC(CCC23CC4OC5C(OC6CCC(CC(=O)CC7C(CC8OC(CC)CC(C)C8=C)OC(CC(O)COCc8ccc(F)cc8)C7OC)OC6C5O2)C4O3)OC1C
• InChI: InChI=1S/C48H67FO12/c1-7-33-16-25(2)27(4)38(55-33)21-39-36(42(52-6)40(57-39)20-32(51)24-53-23-29-8-10-30(49)11-9-29)19-31(50)18-34-12-13-37-43(56-34)47-46-45(58-37)44-41(59-46)22-48(60-44,61-47)15-14-35-17-26(3)28(5)54-35/h8-11,25,28,32-47,51H,3-4,7,12-24H2,1-2,5-6H3
• InChIKey: XZGHIZBCELHJPJ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 129.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.05
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?

The IUPAC name of 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one (CID 18716253) is 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one.

What is the SMILES notation for 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?

The canonical SMILES for 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one is C=C1CC(CCC23CC4OC5C(OC6CCC(CC(=O)CC7C(CC8OC(CC)CC(C)C8=C)OC(CC(O)COCc8ccc(F)cc8)C7OC)OC6C5O2)C4O3)OC1C.

What is the InChIKey of 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?

The InChIKey is XZGHIZBCELHJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67FO12/c1-7-33-16-25(2)27(4)38(55-33)21-39-36(42(52-6)40(57-39)20-32(51)24-53-23-29-8-10-30(49)11-9-29)19-31(50)18-34-12-13-37-43(56-34)47-46-45(58-37)44-41(59-46)22-48(60-44,61-47)15-14-35-17-26(3)28(5)54-35/h8-11,25,28,32-47,51H,3-4,7,12-24H2,1-2,5-6H3.

What are the key properties of 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?

1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one has a molecular weight of 855.05 g/mol, XLogP of 6.47, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one is sourced from PubChem (CID 18716253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).