(2S)-4-[(2R,7E,10S,13E,17E)-2-[tert-butyl(diphenyl)silyl]oxy-10-(methoxymethoxy)triaconta-7,13,17-trienyl]-2-methyl-2H-furan-5-one

C53H82O5Si — CID 11468515

About (2S)-4-[(2R,7E,10S,13E,17E)-2-[tert-butyl(diphenyl)silyl]oxy-10-(methoxymethoxy)triaconta-7,13,17-trienyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R,7E,10S,13E,17E)-2-[tert-butyl(diphenyl)silyl]oxy-10-(methoxymethoxy)triaconta-7,13,17-trienyl]-2-methyl-2H-furan-5-one (PubChem CID 11468515) has the molecular formula C53H82O5Si and a molecular weight of 827.32 g/mol. Its IUPAC name is (2S)-4-[(2R,7E,10S,13E,17E)-2-[tert-butyl(diphenyl)silyl]oxy-10-(methoxymethoxy)triaconta-7,13,17-trienyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[(2R,7E,10S,13E,17E)-2-[tert-butyl(diphenyl)silyl]oxy-10-(methoxymethoxy)triaconta-7,13,17-trienyl]-2-methyl-2H-furan-5-one
• PubChem CID: 11468515
• Molecular Formula: C53H82O5Si
• Molecular Weight: 827.32 g/mol
• Exact Mass: 826.59
• IUPAC Name: (2S)-4-[(2R,7E,10S,13E,17E)-2-[tert-butyl(diphenyl)silyl]oxy-10-(methoxymethoxy)triaconta-7,13,17-trienyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCCC/C=C/CC/C=C/CC[C@@H](C/C=C/CCCC[C@H](CC1=C[C@H](C)OC1=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOC
• InChI: InChI=1S/C53H82O5Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-36-48(56-45-55-6)37-30-25-23-26-31-38-49(44-47-43-46(2)57-52(47)54)58-59(53(3,4)5,50-39-32-27-33-40-50)51-41-34-28-35-42-51/h18-19,22,24-25,27-28,30,32-35,39-43,46,48-49H,7-17,20-21,23,26,29,31,36-38,44-45H2,1-6H3/b19-18+,24-22+,30-25+/t46-,48-,49+/m0/s1
• InChIKey: JXUUVSUCWFXXKE-VWWFWZNNSA-N
• XLogP: 13.67
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.32
LogP ≤ 5	13.67
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R,7E,10S,13E,17E)-2-[tert-butyl(diphenyl)silyl]oxy-10-(methoxymethoxy)triaconta-7,13,17-trienyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[(2R,7E,10S,13E,17E)-2-[tert-butyl(diphenyl)silyl]oxy-10-(methoxymethoxy)triaconta-7,13,17-trienyl]-2-methyl-2H-furan-5-one (CID 11468515) is (2S)-4-[(2R,7E,10S,13E,17E)-2-[tert-butyl(diphenyl)silyl]oxy-10-(methoxymethoxy)triaconta-7,13,17-trienyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2S)-4-[(2R,7E,10S,13E,17E)-2-[tert-butyl(diphenyl)silyl]oxy-10-(methoxymethoxy)triaconta-7,13,17-trienyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2S)-4-[(2R,7E,10S,13E,17E)-2-[tert-butyl(diphenyl)silyl]oxy-10-(methoxymethoxy)triaconta-7,13,17-trienyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC/C=C/CC/C=C/CC[C@@H](C/C=C/CCCC[C@H](CC1=C[C@H](C)OC1=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOC.

What is the InChIKey of (2S)-4-[(2R,7E,10S,13E,17E)-2-[tert-butyl(diphenyl)silyl]oxy-10-(methoxymethoxy)triaconta-7,13,17-trienyl]-2-methyl-2H-furan-5-one?

The InChIKey is JXUUVSUCWFXXKE-VWWFWZNNSA-N. The full InChI is InChI=1S/C53H82O5Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-36-48(56-45-55-6)37-30-25-23-26-31-38-49(44-47-43-46(2)57-52(47)54)58-59(53(3,4)5,50-39-32-27-33-40-50)51-41-34-28-35-42-51/h18-19,22,24-25,27-28,30,32-35,39-43,46,48-49H,7-17,20-21,23,26,29,31,36-38,44-45H2,1-6H3/b19-18+,24-22+,30-25+/t46-,48-,49+/m0/s1.

What are the key properties of (2S)-4-[(2R,7E,10S,13E,17E)-2-[tert-butyl(diphenyl)silyl]oxy-10-(methoxymethoxy)triaconta-7,13,17-trienyl]-2-methyl-2H-furan-5-one?

(2S)-4-[(2R,7E,10S,13E,17E)-2-[tert-butyl(diphenyl)silyl]oxy-10-(methoxymethoxy)triaconta-7,13,17-trienyl]-2-methyl-2H-furan-5-one has a molecular weight of 827.32 g/mol, XLogP of 13.67, 33 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(2R,7E,10S,13E,17E)-2-[tert-butyl(diphenyl)silyl]oxy-10-(methoxymethoxy)triaconta-7,13,17-trienyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11468515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).