methyl 2-[3-[(1R,4R,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate;methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

C72H110O10S4Si3 — CID 159968119

About methyl 2-[3-[(1R,4R,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate;methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

methyl 2-[3-[(1R,4R,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate;methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 159968119) has the molecular formula C72H110O10S4Si3 and a molecular weight of 1348.19 g/mol. Its IUPAC name is methyl 2-[3-[(1R,4R,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate;methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[(1R,4R,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate;methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
• PubChem CID: 159968119
• Molecular Formula: C72H110O10S4Si3
• Molecular Weight: 1348.19 g/mol
• Exact Mass: 1346.63
• IUPAC Name: methyl 2-[3-[(1R,4R,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate;methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
• SMILES: COC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(C)(O)CCc1ccc2ccccc2c1.COC(=O)CSCCCS[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/C(C)(CCc1ccc2ccccc2c1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C45H76O5S2Si3.C27H34O5S2/c1-42(2,3)53(12,13)48-38-32-39(49-54(14,15)43(4,5)6)41(52-30-20-29-51-33-40(46)47-11)37(38)26-28-45(10,50-55(16,17)44(7,8)9)27-25-34-23-24-35-21-18-19-22-36(35)31-34;1-27(31,12-10-19-8-9-20-6-3-4-7-21(20)16-19)13-11-22-23(28)17-24(29)26(22)34-15-5-14-33-18-25(30)32-2/h18-19,21-24,26,28,31-32,37-38,41H,20,25,27,29-30,33H2,1-17H3;3-4,6-9,11,13,16,22-23,26,28,31H,5,10,12,14-15,17-18H2,1-2H3/b28-26+;13-11+/t37-,38+,41+,45?;22-,23+,26+,27?/m00/s1
• InChIKey: OEEUSUPINLSDEU-BKOPHPENSA-N
• XLogP: 17.86
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.19
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1R,4R,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate;methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?

The IUPAC name of methyl 2-[3-[(1R,4R,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate;methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (CID 159968119) is methyl 2-[3-[(1R,4R,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate;methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

What is the SMILES notation for methyl 2-[3-[(1R,4R,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate;methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?

The canonical SMILES for methyl 2-[3-[(1R,4R,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate;methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is COC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C(C)(O)CCc1ccc2ccccc2c1.COC(=O)CSCCCS[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/C(C)(CCc1ccc2ccccc2c1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 2-[3-[(1R,4R,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate;methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?

The InChIKey is OEEUSUPINLSDEU-BKOPHPENSA-N. The full InChI is InChI=1S/C45H76O5S2Si3.C27H34O5S2/c1-42(2,3)53(12,13)48-38-32-39(49-54(14,15)43(4,5)6)41(52-30-20-29-51-33-40(46)47-11)37(38)26-28-45(10,50-55(16,17)44(7,8)9)27-25-34-23-24-35-21-18-19-22-36(35)31-34;1-27(31,12-10-19-8-9-20-6-3-4-7-21(20)16-19)13-11-22-23(28)17-24(29)26(22)34-15-5-14-33-18-25(30)32-2/h18-19,21-24,26,28,31-32,37-38,41H,20,25,27,29-30,33H2,1-17H3;3-4,6-9,11,13,16,22-23,26,28,31H,5,10,12,14-15,17-18H2,1-2H3/b28-26+;13-11+/t37-,38+,41+,45?;22-,23+,26+,27?/m00/s1.

What are the key properties of methyl 2-[3-[(1R,4R,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate;methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?

methyl 2-[3-[(1R,4R,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate;methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 1348.19 g/mol, XLogP of 17.86, 30 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(1R,4R,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]cyclopent-2-en-1-yl]sulfanylpropylsulfanyl]acetate;methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 159968119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).