2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate

C25H46O4Si — CID 67782322

IUPAC2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate
SMILESCCCCC=C(C(=O)OCC[Si](C)(C)C)C1[C@H](O)CC[C@H]1C=CCCCCCCO
InChIInChI=1S/C25H46O4Si/c1-5-6-11-15-22(25(28)29-19-20-30(2,3)4)24-21(16-17-23(24)27)14-12-9-7-8-10-13-18-26/h12,14-15,21,23-24,26-27H,5-11,13,16-20H2,1-4H3/t21-,23-,24?/m1/s1
InChIKeyAVGPIWUJYJIEES-UMBAGBCYSA-N
MW438.73 g/mol
LogP5.87
Rot. Bonds15

About 2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate

2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate (PubChem CID 67782322) has the molecular formula C25H46O4Si and a molecular weight of 438.73 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate
PubChem CID67782322
Molecular FormulaC25H46O4Si
Molecular Weight438.73 g/mol
Exact Mass438.32
IUPAC Name2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate
SMILESCCCCC=C(C(=O)OCC[Si](C)(C)C)C1[C@H](O)CC[C@H]1C=CCCCCCCO
InChIInChI=1S/C25H46O4Si/c1-5-6-11-15-22(25(28)29-19-20-30(2,3)4)24-21(16-17-23(24)27)14-12-9-7-8-10-13-18-26/h12,14-15,21,23-24,26-27H,5-11,13,16-20H2,1-4H3/t21-,23-,24?/m1/s1
InChIKeyAVGPIWUJYJIEES-UMBAGBCYSA-N
XLogP5.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate with MolForge

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Related Compounds

Sarcoehrendin J
CID 118713852
sarcophytonolides E
CID 11652681
(2Z,4R,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-6-one
CID 44268058
methyl (2E,5E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hepta-2,5-dienoate
CID 44272393
methyl (2E,5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hepta-2,5-dienoate
CID 44272454
ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
CID 53362986
ethyl (E,4R)-4-[(1R,2R)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
CID 53362987
7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 134917135
cis-(1R,2R)-2-[(Z)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid
CID 101088676
cis-(1R,2R)-2-[(E)-6-ethoxy-6-oxo-5-(trimethylsilylmethyl)hex-4-enyl]cyclopentane-1-carboxylic acid
CID 101088677
3-[(1S,2S)-2-[(E)-4-ethoxy-4-oxo-3-(trimethylsilylmethyl)but-2-enyl]cyclopentyl]propanoic acid
CID 101146819
(3S,5S,8Z,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-15-one
CID 102468966

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate?
The IUPAC name of 2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate (CID 67782322) is 2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate?
The canonical SMILES for 2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate is CCCCC=C(C(=O)OCC[Si](C)(C)C)C1[C@H](O)CC[C@H]1C=CCCCCCCO.
What is the InChIKey of 2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate?
The InChIKey is AVGPIWUJYJIEES-UMBAGBCYSA-N. The full InChI is InChI=1S/C25H46O4Si/c1-5-6-11-15-22(25(28)29-19-20-30(2,3)4)24-21(16-17-23(24)27)14-12-9-7-8-10-13-18-26/h12,14-15,21,23-24,26-27H,5-11,13,16-20H2,1-4H3/t21-,23-,24?/m1/s1.
What are the key properties of 2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate?
2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate has a molecular weight of 438.73 g/mol, XLogP of 5.87, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-[(2R,5S)-2-hydroxy-5-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate is sourced from PubChem (CID 67782322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).