methyl 3-acetyloxy-7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hept-4-ynoate

C39H72O7Si3 — CID 18602050

IUPACmethyl 3-acetyloxy-7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hept-4-ynoate
SMILESCCCCC(C)(C/C=C/[C@@H]1C(CCC#CC(CC(=O)OC)OC(C)=O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C
InChIInChI=1S/C39H72O7Si3/c1-16-20-27-39(9,46-47(11,12)13)28-23-26-34-33(25-22-21-24-32(43-31(5)40)29-37(41)42-10)35(44-48(14,15)38(6,7)8)30-36(34)45-49(17-2,18-3)19-4/h23,26,32,34,36H,16-20,22,25,27-30H2,1-15H3/b26-23+/t32?,34-,36-,39?/m1/s1
InChIKeyLXIPTIQSWVVORD-SBGQURGTSA-N
MW737.26 g/mol
LogP10.70
Rot. Bonds20

About methyl 3-acetyloxy-7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hept-4-ynoate

methyl 3-acetyloxy-7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hept-4-ynoate (PubChem CID 18602050) has the molecular formula C39H72O7Si3 and a molecular weight of 737.26 g/mol. Its IUPAC name is methyl 3-acetyloxy-7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hept-4-ynoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hept-4-ynoate
PubChem CID18602050
Molecular FormulaC39H72O7Si3
Molecular Weight737.26 g/mol
Exact Mass736.46
IUPAC Namemethyl 3-acetyloxy-7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hept-4-ynoate
SMILESCCCCC(C)(C/C=C/[C@@H]1C(CCC#CC(CC(=O)OC)OC(C)=O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C
InChIInChI=1S/C39H72O7Si3/c1-16-20-27-39(9,46-47(11,12)13)28-23-26-34-33(25-22-21-24-32(43-31(5)40)29-37(41)42-10)35(44-48(14,15)38(6,7)8)30-36(34)45-49(17-2,18-3)19-4/h23,26,32,34,36H,16-20,22,25,27-30H2,1-15H3/b26-23+/t32?,34-,36-,39?/m1/s1
InChIKeyLXIPTIQSWVVORD-SBGQURGTSA-N
XLogP10.70
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.26
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hept-4-ynoate?
The IUPAC name of methyl 3-acetyloxy-7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hept-4-ynoate (CID 18602050) is methyl 3-acetyloxy-7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hept-4-ynoate.
What is the SMILES notation for methyl 3-acetyloxy-7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hept-4-ynoate?
The canonical SMILES for methyl 3-acetyloxy-7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hept-4-ynoate is CCCCC(C)(C/C=C/[C@@H]1C(CCC#CC(CC(=O)OC)OC(C)=O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C.
What is the InChIKey of methyl 3-acetyloxy-7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hept-4-ynoate?
The InChIKey is LXIPTIQSWVVORD-SBGQURGTSA-N. The full InChI is InChI=1S/C39H72O7Si3/c1-16-20-27-39(9,46-47(11,12)13)28-23-26-34-33(25-22-21-24-32(43-31(5)40)29-37(41)42-10)35(44-48(14,15)38(6,7)8)30-36(34)45-49(17-2,18-3)19-4/h23,26,32,34,36H,16-20,22,25,27-30H2,1-15H3/b26-23+/t32?,34-,36-,39?/m1/s1.
What are the key properties of methyl 3-acetyloxy-7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hept-4-ynoate?
methyl 3-acetyloxy-7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hept-4-ynoate has a molecular weight of 737.26 g/mol, XLogP of 10.70, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hept-4-ynoate is sourced from PubChem (CID 18602050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).