methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate

C43H74O7SSi2 — CID 91595080

IUPACmethyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate
SMILESCCCC1(C(CC=C[C@@H]2[C@@H](CC=CCCCC(=O)OC)[C@H](OS(=O)(=O)c3ccc(C)cc3)C[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C43H74O7SSi2/c1-14-29-43(30-20-31-43)39(50-53(12,13)42(6,7)8)23-19-22-36-35(21-17-15-16-18-24-40(44)47-9)37(32-38(36)49-52(10,11)41(3,4)5)48-51(45,46)34-27-25-33(2)26-28-34/h15,17,19,22,25-28,35-39H,14,16,18,20-21,23-24,29-32H2,1-13H3/t35-,36-,37-,38-,39?/m1/s1
InChIKeyZTFWWXVIAVIMCT-BJAYCDGDSA-N
MW791.30 g/mol
LogP11.69
Rot. Bonds19

About methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate (PubChem CID 91595080) has the molecular formula C43H74O7SSi2 and a molecular weight of 791.30 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate
PubChem CID91595080
Molecular FormulaC43H74O7SSi2
Molecular Weight791.30 g/mol
Exact Mass790.47
IUPAC Namemethyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate
SMILESCCCC1(C(CC=C[C@@H]2[C@@H](CC=CCCCC(=O)OC)[C@H](OS(=O)(=O)c3ccc(C)cc3)C[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C43H74O7SSi2/c1-14-29-43(30-20-31-43)39(50-53(12,13)42(6,7)8)23-19-22-36-35(21-17-15-16-18-24-40(44)47-9)37(32-38(36)49-52(10,11)41(3,4)5)48-51(45,46)34-27-25-33(2)26-28-34/h15,17,19,22,25-28,35-39H,14,16,18,20-21,23-24,29-32H2,1-13H3/t35-,36-,37-,38-,39?/m1/s1
InChIKeyZTFWWXVIAVIMCT-BJAYCDGDSA-N
XLogP11.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.30
LogP ≤ 511.69
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate (CID 91595080) is methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate is CCCC1(C(CC=C[C@@H]2[C@@H](CC=CCCCC(=O)OC)[C@H](OS(=O)(=O)c3ccc(C)cc3)C[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC1.
What is the InChIKey of methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate?
The InChIKey is ZTFWWXVIAVIMCT-BJAYCDGDSA-N. The full InChI is InChI=1S/C43H74O7SSi2/c1-14-29-43(30-20-31-43)39(50-53(12,13)42(6,7)8)23-19-22-36-35(21-17-15-16-18-24-40(44)47-9)37(32-38(36)49-52(10,11)41(3,4)5)48-51(45,46)34-27-25-33(2)26-28-34/h15,17,19,22,25-28,35-39H,14,16,18,20-21,23-24,29-32H2,1-13H3/t35-,36-,37-,38-,39?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate?
methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate has a molecular weight of 791.30 g/mol, XLogP of 11.69, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 91595080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).