trimethylsilyl 7-[(1R,2R,3R,5R)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate

C32H68O5Si4 — CID 21160061

IUPACtrimethylsilyl 7-[(1R,2R,3R,5R)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C32H68O5Si4/c1-14-15-18-21-27(34-38(2,3)4)24-25-29-28(22-19-16-17-20-23-32(33)37-41(11,12)13)30(35-39(5,6)7)26-31(29)36-40(8,9)10/h24-25,27-31H,14-23,26H2,1-13H3/b25-24+/t27-,28+,29+,30+,31+/m0/s1
InChIKeyFKCQXUAYSAIKMH-WNNHCMEYSA-N
MW645.24 g/mol
LogP10.14
Rot. Bonds20

About trimethylsilyl 7-[(1R,2R,3R,5R)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate

trimethylsilyl 7-[(1R,2R,3R,5R)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate (PubChem CID 21160061) has the molecular formula C32H68O5Si4 and a molecular weight of 645.24 g/mol. Its IUPAC name is trimethylsilyl 7-[(1R,2R,3R,5R)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Nametrimethylsilyl 7-[(1R,2R,3R,5R)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate
PubChem CID21160061
Molecular FormulaC32H68O5Si4
Molecular Weight645.24 g/mol
Exact Mass644.41
IUPAC Nametrimethylsilyl 7-[(1R,2R,3R,5R)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C32H68O5Si4/c1-14-15-18-21-27(34-38(2,3)4)24-25-29-28(22-19-16-17-20-23-32(33)37-41(11,12)13)30(35-39(5,6)7)26-31(29)36-40(8,9)10/h24-25,27-31H,14-23,26H2,1-13H3/b25-24+/t27-,28+,29+,30+,31+/m0/s1
InChIKeyFKCQXUAYSAIKMH-WNNHCMEYSA-N
XLogP10.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.24
LogP ≤ 510.14
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 trimethylsilyl 7-[(1R,2R,3R,5R)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate?
The IUPAC name of trimethylsilyl 7-[(1R,2R,3R,5R)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate (CID 21160061) is trimethylsilyl 7-[(1R,2R,3R,5R)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate.
What is the SMILES notation for trimethylsilyl 7-[(1R,2R,3R,5R)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate?
The canonical SMILES for trimethylsilyl 7-[(1R,2R,3R,5R)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate is CCCCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl 7-[(1R,2R,3R,5R)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate?
The InChIKey is FKCQXUAYSAIKMH-WNNHCMEYSA-N. The full InChI is InChI=1S/C32H68O5Si4/c1-14-15-18-21-27(34-38(2,3)4)24-25-29-28(22-19-16-17-20-23-32(33)37-41(11,12)13)30(35-39(5,6)7)26-31(29)36-40(8,9)10/h24-25,27-31H,14-23,26H2,1-13H3/b25-24+/t27-,28+,29+,30+,31+/m0/s1.
What are the key properties of trimethylsilyl 7-[(1R,2R,3R,5R)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate?
trimethylsilyl 7-[(1R,2R,3R,5R)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate has a molecular weight of 645.24 g/mol, XLogP of 10.14, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 7-[(1R,2R,3R,5R)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate is sourced from PubChem (CID 21160061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).