4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one

C49H84O11Si — CID 68649258

About 4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one

4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one (PubChem CID 68649258) has the molecular formula C49H84O11Si and a molecular weight of 877.29 g/mol. Its IUPAC name is 4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: 4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one
• PubChem CID: 68649258
• Molecular Formula: C49H84O11Si
• Molecular Weight: 877.29 g/mol
• Exact Mass: 876.58
• IUPAC Name: 4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCC(OCOC)C1CCC(C2CCC(C(C#CCCC(CCC#CCC(CC3=CC(C)OC3=O)OCOC)O[Si](C)(C)C(C)(C)C)OCOC)O2)O1
• InChI: InChI=1S/C49H84O11Si/c1-11-12-13-14-15-16-17-21-27-42(55-36-52-7)44-29-31-46(58-44)47-32-30-45(59-47)43(56-37-53-8)28-23-22-25-40(60-61(9,10)49(3,4)5)24-19-18-20-26-41(54-35-51-6)34-39-33-38(2)57-48(39)50/h33,38,40-47H,11-17,19,21-22,24-27,29-32,34-37H2,1-10H3
• InChIKey: BOVVPIDTNGKFMW-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 109.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.29
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one?

The IUPAC name of 4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one (CID 68649258) is 4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for 4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for 4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCC(OCOC)C1CCC(C2CCC(C(C#CCCC(CCC#CCC(CC3=CC(C)OC3=O)OCOC)O[Si](C)(C)C(C)(C)C)OCOC)O2)O1.

What is the InChIKey of 4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one?

The InChIKey is BOVVPIDTNGKFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H84O11Si/c1-11-12-13-14-15-16-17-21-27-42(55-36-52-7)44-29-31-46(58-44)47-32-30-45(59-47)43(56-37-53-8)28-23-22-25-40(60-61(9,10)49(3,4)5)24-19-18-20-26-41(54-35-51-6)34-39-33-38(2)57-48(39)50/h33,38,40-47H,11-17,19,21-22,24-27,29-32,34-37H2,1-10H3.

What are the key properties of 4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one?

4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one has a molecular weight of 877.29 g/mol, XLogP of 10.19, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 68649258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).