methyl (Z)-7-[(4R,5R)-2,4-bis(trimethylsilyloxy)-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate

C30H58O5Si3 — CID 165340442

IUPACmethyl (Z)-7-[(4R,5R)-2,4-bis(trimethylsilyloxy)-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C30H58O5Si3/c1-12-13-16-19-25(33-36(3,4)5)22-23-27-26(20-17-14-15-18-21-30(31)32-2)28(34-37(6,7)8)24-29(27)35-38(9,10)11/h14,17,22-23,25,27,29H,12-13,15-16,18-21,24H2,1-11H3/b17-14-,23-22+/t25-,27+,29+/m0/s1
InChIKeyVYPNYWKGIBZUCT-ZFOGUUTCSA-N
MW583.05 g/mol
LogP8.98
Rot. Bonds18

About methyl (Z)-7-[(4R,5R)-2,4-bis(trimethylsilyloxy)-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate

methyl (Z)-7-[(4R,5R)-2,4-bis(trimethylsilyloxy)-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate (PubChem CID 165340442) has the molecular formula C30H58O5Si3 and a molecular weight of 583.05 g/mol. Its IUPAC name is methyl (Z)-7-[(4R,5R)-2,4-bis(trimethylsilyloxy)-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(4R,5R)-2,4-bis(trimethylsilyloxy)-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate
PubChem CID165340442
Molecular FormulaC30H58O5Si3
Molecular Weight583.05 g/mol
Exact Mass582.36
IUPAC Namemethyl (Z)-7-[(4R,5R)-2,4-bis(trimethylsilyloxy)-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C30H58O5Si3/c1-12-13-16-19-25(33-36(3,4)5)22-23-27-26(20-17-14-15-18-21-30(31)32-2)28(34-37(6,7)8)24-29(27)35-38(9,10)11/h14,17,22-23,25,27,29H,12-13,15-16,18-21,24H2,1-11H3/b17-14-,23-22+/t25-,27+,29+/m0/s1
InChIKeyVYPNYWKGIBZUCT-ZFOGUUTCSA-N
XLogP8.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.05
LogP ≤ 58.98
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 (Z)-7-[(4R,5R)-2,4-bis(trimethylsilyloxy)-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(4R,5R)-2,4-bis(trimethylsilyloxy)-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate (CID 165340442) is methyl (Z)-7-[(4R,5R)-2,4-bis(trimethylsilyloxy)-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(4R,5R)-2,4-bis(trimethylsilyloxy)-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(4R,5R)-2,4-bis(trimethylsilyloxy)-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate is CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of methyl (Z)-7-[(4R,5R)-2,4-bis(trimethylsilyloxy)-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate?
The InChIKey is VYPNYWKGIBZUCT-ZFOGUUTCSA-N. The full InChI is InChI=1S/C30H58O5Si3/c1-12-13-16-19-25(33-36(3,4)5)22-23-27-26(20-17-14-15-18-21-30(31)32-2)28(34-37(6,7)8)24-29(27)35-38(9,10)11/h14,17,22-23,25,27,29H,12-13,15-16,18-21,24H2,1-11H3/b17-14-,23-22+/t25-,27+,29+/m0/s1.
What are the key properties of methyl (Z)-7-[(4R,5R)-2,4-bis(trimethylsilyloxy)-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate?
methyl (Z)-7-[(4R,5R)-2,4-bis(trimethylsilyloxy)-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate has a molecular weight of 583.05 g/mol, XLogP of 8.98, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(4R,5R)-2,4-bis(trimethylsilyloxy)-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 165340442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).