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

C30H60O5Si3 — CID 102116988

IUPACmethyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)OC)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C30H60O5Si3/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/h14,17,22-23,25-29H,12-13,15-16,18-21,24H2,1-11H3/b17-14+,23-22+/t25-,26+,27+,28-,29+/m0/s1
InChIKeyYVLDQBBNCMCSBI-UPHINRNGSA-N
MW585.06 g/mol
LogP8.71
Rot. Bonds18

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

methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 102116988) has the molecular formula C30H60O5Si3 and a molecular weight of 585.06 g/mol. Its IUPAC name is methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID102116988
Molecular FormulaC30H60O5Si3
Molecular Weight585.06 g/mol
Exact Mass584.37
IUPAC Namemethyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)OC)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C30H60O5Si3/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/h14,17,22-23,25-29H,12-13,15-16,18-21,24H2,1-11H3/b17-14+,23-22+/t25-,26+,27+,28-,29+/m0/s1
InChIKeyYVLDQBBNCMCSBI-UPHINRNGSA-N
XLogP8.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.06
LogP ≤ 58.71
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'}

Analyze methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate with MolForge

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Related Compounds

methyl 7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoct-1-enyl)cyclopentyl]heptanoate
CID 634633
methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate
CID 10603472
methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
CID 90967713
methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 177448080
methyl 7-[3,5-diacetyloxy-2-(3-acetyloxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 628789
(Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 11527692
trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 21160097
methyl (Z)-7-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 140538305
methyl (Z)-11-trimethylsilyloxyoctadec-9-enoate
CID 5366650
methyl (E)-13-trimethylsilyloxyoctadec-11-enoate
CID 10000118
trimethylsilyl (Z)-7-[(1S,2R,3R,5E)-5-ethoxyimino-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 20845705
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate (CID 102116988) is methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate is CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)OC)[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 methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is YVLDQBBNCMCSBI-UPHINRNGSA-N. The full InChI is InChI=1S/C30H60O5Si3/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/h14,17,22-23,25-29H,12-13,15-16,18-21,24H2,1-11H3/b17-14+,23-22+/t25-,26+,27+,28-,29+/m0/s1.
What are the key properties of methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate?
methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 585.06 g/mol, XLogP of 8.71, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(1R,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 102116988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).