methyl 7-[3,5-bis(trimethylsilyloxy)-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate

C30H60O6Si3 — CID 5366466

IUPACmethyl 7-[3,5-bis(trimethylsilyloxy)-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate
SMILESCCCCCC(/C=C/C1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=O)CCCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C30H60O6Si3/c1-12-13-14-18-25(34-37(3,4)5)20-21-26-27(22-24(31)17-15-16-19-30(32)33-2)29(36-39(9,10)11)23-28(26)35-38(6,7)8/h20-21,25-29H,12-19,22-23H2,1-11H3/b21-20+
InChIKeyFNRDEAAAKZCLIC-QZQOTICOSA-N
MW601.06 g/mol
LogP8.11
Rot. Bonds19

About methyl 7-[3,5-bis(trimethylsilyloxy)-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate

methyl 7-[3,5-bis(trimethylsilyloxy)-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate (PubChem CID 5366466) has the molecular formula C30H60O6Si3 and a molecular weight of 601.06 g/mol. Its IUPAC name is methyl 7-[3,5-bis(trimethylsilyloxy)-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[3,5-bis(trimethylsilyloxy)-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate
PubChem CID5366466
Molecular FormulaC30H60O6Si3
Molecular Weight601.06 g/mol
Exact Mass600.37
IUPAC Namemethyl 7-[3,5-bis(trimethylsilyloxy)-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate
SMILESCCCCCC(/C=C/C1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=O)CCCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C30H60O6Si3/c1-12-13-14-18-25(34-37(3,4)5)20-21-26-27(22-24(31)17-15-16-19-30(32)33-2)29(36-39(9,10)11)23-28(26)35-38(6,7)8/h20-21,25-29H,12-19,22-23H2,1-11H3/b21-20+
InChIKeyFNRDEAAAKZCLIC-QZQOTICOSA-N
XLogP8.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.06
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3,5-bis(trimethylsilyloxy)-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate?
The IUPAC name of methyl 7-[3,5-bis(trimethylsilyloxy)-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate (CID 5366466) is methyl 7-[3,5-bis(trimethylsilyloxy)-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate.
What is the SMILES notation for methyl 7-[3,5-bis(trimethylsilyloxy)-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate?
The canonical SMILES for methyl 7-[3,5-bis(trimethylsilyloxy)-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate is CCCCCC(/C=C/C1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CC(=O)CCCCC(=O)OC)O[Si](C)(C)C.
What is the InChIKey of methyl 7-[3,5-bis(trimethylsilyloxy)-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate?
The InChIKey is FNRDEAAAKZCLIC-QZQOTICOSA-N. The full InChI is InChI=1S/C30H60O6Si3/c1-12-13-14-18-25(34-37(3,4)5)20-21-26-27(22-24(31)17-15-16-19-30(32)33-2)29(36-39(9,10)11)23-28(26)35-38(6,7)8/h20-21,25-29H,12-19,22-23H2,1-11H3/b21-20+.
What are the key properties of methyl 7-[3,5-bis(trimethylsilyloxy)-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate?
methyl 7-[3,5-bis(trimethylsilyloxy)-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate has a molecular weight of 601.06 g/mol, XLogP of 8.11, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3,5-bis(trimethylsilyloxy)-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate is sourced from PubChem (CID 5366466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).