methyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate

C32H62O5Si2 — CID 134903269

IUPACmethyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
SMILESCCCCC(C)(C/C(C)=C/[C@@H]1C(CCCCCCC(=O)OC)C(=O)C[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C
InChIInChI=1S/C32H62O5Si2/c1-11-15-22-32(6,37-38(8,9)10)25-26(5)23-28-27(20-18-16-17-19-21-31(34)35-7)29(33)24-30(28)36-39(12-2,13-3)14-4/h23,27-28,30H,11-22,24-25H2,1-10H3/b26-23+/t27?,28-,30-,32?/m1/s1
InChIKeyMCVSZYGVZCSVSE-GSEWUQQQSA-N
MW583.02 g/mol
LogP9.23
Rot. Bonds20

About methyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate

methyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate (PubChem CID 134903269) has the molecular formula C32H62O5Si2 and a molecular weight of 583.02 g/mol. Its IUPAC name is methyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
PubChem CID134903269
Molecular FormulaC32H62O5Si2
Molecular Weight583.02 g/mol
Exact Mass582.41
IUPAC Namemethyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
SMILESCCCCC(C)(C/C(C)=C/[C@@H]1C(CCCCCCC(=O)OC)C(=O)C[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C
InChIInChI=1S/C32H62O5Si2/c1-11-15-22-32(6,37-38(8,9)10)25-26(5)23-28-27(20-18-16-17-19-21-31(34)35-7)29(33)24-30(28)36-39(12-2,13-3)14-4/h23,27-28,30H,11-22,24-25H2,1-10H3/b26-23+/t27?,28-,30-,32?/m1/s1
InChIKeyMCVSZYGVZCSVSE-GSEWUQQQSA-N
XLogP9.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.02
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate (CID 134903269) is methyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate is CCCCC(C)(C/C(C)=C/[C@@H]1C(CCCCCCC(=O)OC)C(=O)C[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C.
What is the InChIKey of methyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate?
The InChIKey is MCVSZYGVZCSVSE-GSEWUQQQSA-N. The full InChI is InChI=1S/C32H62O5Si2/c1-11-15-22-32(6,37-38(8,9)10)25-26(5)23-28-27(20-18-16-17-19-21-31(34)35-7)29(33)24-30(28)36-39(12-2,13-3)14-4/h23,27-28,30H,11-22,24-25H2,1-10H3/b26-23+/t27?,28-,30-,32?/m1/s1.
What are the key properties of methyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate?
methyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate has a molecular weight of 583.02 g/mol, XLogP of 9.23, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate is sourced from PubChem (CID 134903269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).