methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

C34H64O5S2Si2 — CID 69338052

IUPACmethyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCCCC1(C(C/C=C/[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]2SCCCSCC(=O)OC)O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C34H64O5S2Si2/c1-13-19-34(20-15-21-34)29(39-43(11,12)33(5,6)7)18-14-17-26-28(38-42(9,10)32(2,3)4)24-27(35)31(26)41-23-16-22-40-25-30(36)37-8/h14,17,26,28-29,31H,13,15-16,18-25H2,1-12H3/b17-14+/t26-,28+,29?,31+/m0/s1
InChIKeyMUBLQDCNKVYMPV-LYOYNKSESA-N
MW673.19 g/mol
LogP9.67
Rot. Bonds17

About methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 69338052) has the molecular formula C34H64O5S2Si2 and a molecular weight of 673.19 g/mol. Its IUPAC name is methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
PubChem CID69338052
Molecular FormulaC34H64O5S2Si2
Molecular Weight673.19 g/mol
Exact Mass672.37
IUPAC Namemethyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCCCC1(C(C/C=C/[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]2SCCCSCC(=O)OC)O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C34H64O5S2Si2/c1-13-19-34(20-15-21-34)29(39-43(11,12)33(5,6)7)18-14-17-26-28(38-42(9,10)32(2,3)4)24-27(35)31(26)41-23-16-22-40-25-30(36)37-8/h14,17,26,28-29,31H,13,15-16,18-25H2,1-12H3/b17-14+/t26-,28+,29?,31+/m0/s1
InChIKeyMUBLQDCNKVYMPV-LYOYNKSESA-N
XLogP9.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.19
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The IUPAC name of methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (CID 69338052) is methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The canonical SMILES for methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is CCCC1(C(C/C=C/[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]2SCCCSCC(=O)OC)O[Si](C)(C)C(C)(C)C)CCC1.
What is the InChIKey of methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The InChIKey is MUBLQDCNKVYMPV-LYOYNKSESA-N. The full InChI is InChI=1S/C34H64O5S2Si2/c1-13-19-34(20-15-21-34)29(39-43(11,12)33(5,6)7)18-14-17-26-28(38-42(9,10)32(2,3)4)24-27(35)31(26)41-23-16-22-40-25-30(36)37-8/h14,17,26,28-29,31H,13,15-16,18-25H2,1-12H3/b17-14+/t26-,28+,29?,31+/m0/s1.
What are the key properties of methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 673.19 g/mol, XLogP of 9.67, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 69338052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).