ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate

C21H32O3Si — CID 58461641

IUPACethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate
SMILESCCOC(=O)CCC[C@H](O)C#C/C=C/C=C/[C@H](C)CC#C[Si](C)(C)C
InChIInChI=1S/C21H32O3Si/c1-6-24-21(23)17-11-16-20(22)15-10-8-7-9-13-19(2)14-12-18-25(3,4)5/h7-9,13,19-20,22H,6,11,14,16-17H2,1-5H3/b8-7+,13-9+/t19-,20+/m0/s1
InChIKeyBHBPBYTZYGYTNI-PHVYHKANSA-N
MW360.57 g/mol
LogP4.10
Rot. Bonds8

About ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate

ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate (PubChem CID 58461641) has the molecular formula C21H32O3Si and a molecular weight of 360.57 g/mol. Its IUPAC name is ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate.

Molecular Properties

Compound Nameethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate
PubChem CID58461641
Molecular FormulaC21H32O3Si
Molecular Weight360.57 g/mol
Exact Mass360.21
IUPAC Nameethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate
SMILESCCOC(=O)CCC[C@H](O)C#C/C=C/C=C/[C@H](C)CC#C[Si](C)(C)C
InChIInChI=1S/C21H32O3Si/c1-6-24-21(23)17-11-16-20(22)15-10-8-7-9-13-19(2)14-12-18-25(3,4)5/h7-9,13,19-20,22H,6,11,14,16-17H2,1-5H3/b8-7+,13-9+/t19-,20+/m0/s1
InChIKeyBHBPBYTZYGYTNI-PHVYHKANSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate
CID 58373595
ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate
CID 45275695
ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate
CID 75108497
2-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilylpent-4-ynal;ethoxyethane;[(E,6R)-10-methoxy-6-methyl-10-oxodec-2-en-4-ynoxy]-oxophosphanium;methyl (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;methyl (5R,8E,10E,12R)-5,12-dimethyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate
CID 123916661
ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate
CID 58373585
ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
CID 163571161
ethyl (5R)-5-hydroxyhept-6-ynoate
CID 14740271
ethyl (17R)-17-hydroxyhenicos-15-ynoate
CID 87948046
ethyl 16-hydroxyicos-14-ynoate
CID 86215717
(6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium
CID 59003870
sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
CID 161439169
methyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate
CID 100980678

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate?
The IUPAC name of ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate (CID 58461641) is ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate.
What is the SMILES notation for ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate?
The canonical SMILES for ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate is CCOC(=O)CCC[C@H](O)C#C/C=C/C=C/[C@H](C)CC#C[Si](C)(C)C.
What is the InChIKey of ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate?
The InChIKey is BHBPBYTZYGYTNI-PHVYHKANSA-N. The full InChI is InChI=1S/C21H32O3Si/c1-6-24-21(23)17-11-16-20(22)15-10-8-7-9-13-19(2)14-12-18-25(3,4)5/h7-9,13,19-20,22H,6,11,14,16-17H2,1-5H3/b8-7+,13-9+/t19-,20+/m0/s1.
What are the key properties of ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate?
ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate has a molecular weight of 360.57 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate is sourced from PubChem (CID 58461641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).